4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide

C32H30ClNO3S — CID 69466111

IUPAC4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide
SMILESC[C@@H](CCC(O)(c1cccc2ccccc12)c1cccc2ccccc12)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H30ClNO3S/c1-23(22-34-38(36,37)27-18-16-26(33)17-19-27)20-21-32(35,30-14-6-10-24-8-2-4-12-28(24)30)31-15-7-11-25-9-3-5-13-29(25)31/h2-19,23,34-35H,20-22H2,1H3/t23-/m0/s1
InChIKeyIWQJXKHXQZQBJP-QHCPKHFHSA-N
MW544.12 g/mol
LogP7.28
Rot. Bonds9

About 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide

4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide (PubChem CID 69466111) has the molecular formula C32H30ClNO3S and a molecular weight of 544.12 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide
PubChem CID69466111
Molecular FormulaC32H30ClNO3S
Molecular Weight544.12 g/mol
Exact Mass543.16
IUPAC Name4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide
SMILESC[C@@H](CCC(O)(c1cccc2ccccc12)c1cccc2ccccc12)CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H30ClNO3S/c1-23(22-34-38(36,37)27-18-16-26(33)17-19-27)20-21-32(35,30-14-6-10-24-8-2-4-12-28(24)30)31-15-7-11-25-9-3-5-13-29(25)31/h2-19,23,34-35H,20-22H2,1H3/t23-/m0/s1
InChIKeyIWQJXKHXQZQBJP-QHCPKHFHSA-N
XLogP7.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-2-methylbutyl)naphthalene-1-sulfonamide
CID 115755317
N-(4-amino-2-methylbutyl)benzenesulfonamide
CID 66091403
4-chloro-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
CID 8701743
4-chloro-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 8701744
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-naphthalen-1-ylpropanamide
CID 1295084
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
N-(4-amino-2-methylbutyl)-4-methylbenzenesulfonamide
CID 66092322
4-chloro-N-[(2S)-2-methyl-4-(6-propan-2-ylazulen-1-yl)butyl]benzenesulfonamide
CID 15020275
N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
CID 66092046
N-(2-methylheptyl)benzenesulfonamide
CID 143260336
4-fluoro-N-[(2S,3S)-1-hydroxy-3-methyl-1,1-dinaphthalen-1-ylpentan-2-yl]benzenesulfonamide
CID 68543203

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide (CID 69466111) is 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide is C[C@@H](CCC(O)(c1cccc2ccccc12)c1cccc2ccccc12)CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide?
The InChIKey is IWQJXKHXQZQBJP-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H30ClNO3S/c1-23(22-34-38(36,37)27-18-16-26(33)17-19-27)20-21-32(35,30-14-6-10-24-8-2-4-12-28(24)30)31-15-7-11-25-9-3-5-13-29(25)31/h2-19,23,34-35H,20-22H2,1H3/t23-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide?
4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide has a molecular weight of 544.12 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-5-hydroxy-2-methyl-5,5-dinaphthalen-1-ylpentyl]benzenesulfonamide is sourced from PubChem (CID 69466111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).