tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate

C31H38N4O5S — CID 90216946

IUPACtert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(NS(=O)(=O)c3cnc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H38N4O5S/c1-31(2,3)40-30(37)34-17-18-35(28(21-34)22-9-5-4-6-10-22)29(36)23-13-15-25(16-14-23)33-41(38,39)26-19-24-11-7-8-12-27(24)32-20-26/h4-12,19-20,23,25,28,33H,13-18,21H2,1-3H3/t23?,25?,28-/m1/s1
InChIKeyFZTYRUDVILDGPV-HMFNHSOVSA-N
MW578.74 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate

tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate (PubChem CID 90216946) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
PubChem CID90216946
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Nametert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(NS(=O)(=O)c3cnc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H38N4O5S/c1-31(2,3)40-30(37)34-17-18-35(28(21-34)22-9-5-4-6-10-22)29(36)23-13-15-25(16-14-23)33-41(38,39)26-19-24-11-7-8-12-27(24)32-20-26/h4-12,19-20,23,25,28,33H,13-18,21H2,1-3H3/t23?,25?,28-/m1/s1
InChIKeyFZTYRUDVILDGPV-HMFNHSOVSA-N
XLogP4.89
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
CID 90216812
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 53237814
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl [(3S)-4-[4-[[2-(2-methylphenyl)-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
CID 129275305
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 4-(4-methyl-3-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110610516
N-[4-(4-tert-butyl-2-phenylpiperazine-1-carbonyl)cyclohexyl]-1,2,3,4-tetrahydroquinoline-7-sulfonamide
CID 90217101
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
tert-butyl [(3S)-4-[4-[[2-[4-(hydroxymethyl)-2-methylphenyl]-1H-indol-6-yl]sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazin-1-yl] carbonate
CID 129275306
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate (CID 90216946) is tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCC(NS(=O)(=O)c3cnc4ccccc4c3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate?
The InChIKey is FZTYRUDVILDGPV-HMFNHSOVSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-31(2,3)40-30(37)34-17-18-35(28(21-34)22-9-5-4-6-10-22)29(36)23-13-15-25(16-14-23)33-41(38,39)26-19-24-11-7-8-12-27(24)32-20-26/h4-12,19-20,23,25,28,33H,13-18,21H2,1-3H3/t23?,25?,28-/m1/s1.
What are the key properties of tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate has a molecular weight of 578.74 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90216946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).