N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C27H28Cl2N2O4S — CID 98121540

IUPACN-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C[C@H]2CCCO2)cc1
InChIInChI=1S/C27H28Cl2N2O4S/c1-18-4-8-23(9-5-18)36(33,34)30(17-22-3-2-12-35-22)15-21(32)16-31-26-10-6-19(28)13-24(26)25-14-20(29)7-11-27(25)31/h4-11,13-14,21-22,32H,2-3,12,15-17H2,1H3/t21-,22+/m0/s1
InChIKeyBPCAKJQETUZOPB-FCHUYYIVSA-N
MW547.50 g/mol
LogP5.64
Rot. Bonds8

About N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98121540) has the molecular formula C27H28Cl2N2O4S and a molecular weight of 547.50 g/mol. Its IUPAC name is N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98121540
Molecular FormulaC27H28Cl2N2O4S
Molecular Weight547.50 g/mol
Exact Mass546.11
IUPAC NameN-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C[C@H]2CCCO2)cc1
InChIInChI=1S/C27H28Cl2N2O4S/c1-18-4-8-23(9-5-18)36(33,34)30(17-22-3-2-12-35-22)15-21(32)16-31-26-10-6-19(28)13-24(26)25-14-20(29)7-11-27(25)31/h4-11,13-14,21-22,32H,2-3,12,15-17H2,1H3/t21-,22+/m0/s1
InChIKeyBPCAKJQETUZOPB-FCHUYYIVSA-N
XLogP5.64
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3125893
1-(3,6-dichlorocarbazol-9-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 3129553
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-ethyl-4-methylbenzenesulfonamide
CID 983506
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
4-chloro-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1073171
N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 4282252
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 983501
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1166795
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168773
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-methylbenzenesulfonamide
CID 2884063
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 2136151

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98121540) is N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)C[C@H]2CCCO2)cc1.
What is the InChIKey of N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is BPCAKJQETUZOPB-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4S/c1-18-4-8-23(9-5-18)36(33,34)30(17-22-3-2-12-35-22)15-21(32)16-31-26-10-6-19(28)13-24(26)25-14-20(29)7-11-27(25)31/h4-11,13-14,21-22,32H,2-3,12,15-17H2,1H3/t21-,22+/m0/s1.
What are the key properties of N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 547.50 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98121540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).