tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride

C93H103ClF12N10O17S3 — CID 158129178

IUPACtert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/2C29H28F5N3O6S.C22H25F2N3O3.C7H7ClO2S.C6H15N/c2*1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;1-22(2,3)30-21(29)26-10-16(25)20(28)19(11-26)27-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)27;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3/h2*4-13,22,25-26,35,38H,14-15H2,1-3H3;4-9,16,19-20,28H,10-11,25H2,1-3H3;2-5H,1H3;4-6H2,1-3H3/t2*22-,25+,26+;16-,19+,20+;;/m111../s1
InChIKeyFSOFTNSOBZWIFO-HZLZCWEDSA-N
MW1992.53 g/mol
LogP17.77
Rot. Bonds15

About tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride

tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride (PubChem CID 158129178) has the molecular formula C93H103ClF12N10O17S3 and a molecular weight of 1992.53 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride
PubChem CID158129178
Molecular FormulaC93H103ClF12N10O17S3
Molecular Weight1992.53 g/mol
Exact Mass1990.62
IUPAC Nametert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/2C29H28F5N3O6S.C22H25F2N3O3.C7H7ClO2S.C6H15N/c2*1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;1-22(2,3)30-21(29)26-10-16(25)20(28)19(11-26)27-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)27;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3/h2*4-13,22,25-26,35,38H,14-15H2,1-3H3;4-9,16,19-20,28H,10-11,25H2,1-3H3;2-5H,1H3;4-6H2,1-3H3/t2*22-,25+,26+;16-,19+,20+;;/m111../s1
InChIKeyFSOFTNSOBZWIFO-HZLZCWEDSA-N
XLogP17.77
TPSA338.30 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001992.53
LogP ≤ 517.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-[4-[[(2R)-3-carbazol-9-yl-2-hydroxycyclohexyl]amino]carbazol-9-yl]-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 124196852
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673510
tert-butyl (5R)-3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673512
N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 126673524
3-(3,6-Difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 126673565
3-Carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 126673567
tert-butyl (5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673612
tert-butyl (3R,4S,5S)-3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673619
tert-butyl (3S,4R,5R)-3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693699
Tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693707
Tert-butyl 3-carbazol-9-yl-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfinylamino]piperidine-1-carboxylate
CID 126693847
tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126694090

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?
The IUPAC name of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride (CID 158129178) is tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride is CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(F)cc3c3cc(F)ccc32)C1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?
The InChIKey is FSOFTNSOBZWIFO-HZLZCWEDSA-N. The full InChI is InChI=1S/2C29H28F5N3O6S.C22H25F2N3O3.C7H7ClO2S.C6H15N/c2*1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;1-22(2,3)30-21(29)26-10-16(25)20(28)19(11-26)27-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)27;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3/h2*4-13,22,25-26,35,38H,14-15H2,1-3H3;4-9,16,19-20,28H,10-11,25H2,1-3H3;2-5H,1H3;4-6H2,1-3H3/t2*22-,25+,26+;16-,19+,20+;;/m111../s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?
tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride has a molecular weight of 1992.53 g/mol, XLogP of 17.77, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-amino-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;bis(tert-butyl (3S,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate);N,N-diethylethanamine;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 158129178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).