4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide

C22H30ClNO3S — CID 67367072

IUPAC4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
SMILESCC(C)[C@@H](CO)CN(C(C)CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO3S/c1-17(2)20(16-25)15-24(18(3)9-10-19-7-5-4-6-8-19)28(26,27)22-13-11-21(23)12-14-22/h4-8,11-14,17-18,20,25H,9-10,15-16H2,1-3H3/t18?,20-/m1/s1
InChIKeyZZXIPEYFZGOERT-ROPPNANJSA-N
MW424.01 g/mol
LogP4.62
Rot. Bonds10

About 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide

4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide (PubChem CID 67367072) has the molecular formula C22H30ClNO3S and a molecular weight of 424.01 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
PubChem CID67367072
Molecular FormulaC22H30ClNO3S
Molecular Weight424.01 g/mol
Exact Mass423.16
IUPAC Name4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
SMILESCC(C)[C@@H](CO)CN(C(C)CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO3S/c1-17(2)20(16-25)15-24(18(3)9-10-19-7-5-4-6-8-19)28(26,27)22-13-11-21(23)12-14-22/h4-8,11-14,17-18,20,25H,9-10,15-16H2,1-3H3/t18?,20-/m1/s1
InChIKeyZZXIPEYFZGOERT-ROPPNANJSA-N
XLogP4.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
N-[(2R)-butan-2-yl]-4-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 67367150
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
CID 67368466
N-[(2R)-butan-2-yl]-4-chloro-N-[(3R)-3-phenylbutyl]benzenesulfonamide
CID 124567549
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1R)-1-phenylethyl]acetamide
CID 30038177
4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 87373691
N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 87374153
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132686471
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-(2-phenylethyl)amino]butanamide
CID 125104166
N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide
CID 132851189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide (CID 67367072) is 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide is CC(C)[C@@H](CO)CN(C(C)CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The InChIKey is ZZXIPEYFZGOERT-ROPPNANJSA-N. The full InChI is InChI=1S/C22H30ClNO3S/c1-17(2)20(16-25)15-24(18(3)9-10-19-7-5-4-6-8-19)28(26,27)22-13-11-21(23)12-14-22/h4-8,11-14,17-18,20,25H,9-10,15-16H2,1-3H3/t18?,20-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide has a molecular weight of 424.01 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 67367072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).