4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide

C21H28ClNO5S — CID 69475108

IUPAC4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide
SMILESCC[C@](C)(CO)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO5S/c1-5-21(2,15-24)14-23(29(25,26)18-9-7-17(22)8-10-18)13-16-6-11-19(27-3)20(12-16)28-4/h6-12,24H,5,13-15H2,1-4H3/t21-/m0/s1
InChIKeyMQKNKCDMIIBDJA-NRFANRHFSA-N
MW441.98 g/mol
LogP3.96
Rot. Bonds10

About 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide

4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide (PubChem CID 69475108) has the molecular formula C21H28ClNO5S and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide
PubChem CID69475108
Molecular FormulaC21H28ClNO5S
Molecular Weight441.98 g/mol
Exact Mass441.14
IUPAC Name4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide
SMILESCC[C@](C)(CO)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO5S/c1-5-21(2,15-24)14-23(29(25,26)18-9-7-17(22)8-10-18)13-16-6-11-19(27-3)20(12-16)28-4/h6-12,24H,5,13-15H2,1-4H3/t21-/m0/s1
InChIKeyMQKNKCDMIIBDJA-NRFANRHFSA-N
XLogP3.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28544909
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 18207405
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 8801326
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 99956217
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28544586
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28544716
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126065599

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide (CID 69475108) is 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide is CC[C@](C)(CO)CN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide?
The InChIKey is MQKNKCDMIIBDJA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28ClNO5S/c1-5-21(2,15-24)14-23(29(25,26)18-9-7-17(22)8-10-18)13-16-6-11-19(27-3)20(12-16)28-4/h6-12,24H,5,13-15H2,1-4H3/t21-/m0/s1.
What are the key properties of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide?
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide has a molecular weight of 441.98 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(2S)-2-(hydroxymethyl)-2-methylbutyl]benzenesulfonamide is sourced from PubChem (CID 69475108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).