N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide

C21H29NO3S — CID 173309563

IUPACN-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCCC(O)(Cc1ccccc1)N(CCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-4-21(23,17-19-11-7-5-8-12-19)22(16-15-18(2)3)26(24,25)20-13-9-6-10-14-20/h5-14,18,23H,4,15-17H2,1-3H3
InChIKeyCXZLTAIZGXIBNK-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.06
Rot. Bonds9

About N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide

N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 173309563) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
PubChem CID173309563
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCCC(O)(Cc1ccccc1)N(CCC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-4-21(23,17-19-11-7-5-8-12-19)22(16-15-18(2)3)26(24,25)20-13-9-6-10-14-20/h5-14,18,23H,4,15-17H2,1-3H3
InChIKeyCXZLTAIZGXIBNK-UHFFFAOYSA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[[3-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-4-phenylbutyl]amino]-3-methyl-5-oxopentyl]carbamate
CID 67603032
[2-[butylsulfamoyl(2-methylpropyl)amino]-2-hydroxybutyl]benzene
CID 173217527
N-(benzenesulfonyl)-N-(3-methylbutyl)acetamide
CID 118271385
N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
CID 91514443
N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-2-methylbenzamide
CID 91345431
benzyl-[4-[[3-hydroxy-3-[3-methylbutyl(methylsulfonyl)amino]-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamic acid
CID 67460132
N-[3-[benzyl(hydroxy)amino]propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 10317422
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
N-[(2S)-2-hydroxypropyl]-N-propylbenzenesulfonamide
CID 59164206
4-[[(2S)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 57079868
N-[3-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]-3-methylbutanamide
CID 69263685
2,5-dimethyl-1-phenylhexan-2-ol
CID 63011565

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide (CID 173309563) is N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide is CCC(O)(Cc1ccccc1)N(CCC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is CXZLTAIZGXIBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-21(23,17-19-11-7-5-8-12-19)22(16-15-18(2)3)26(24,25)20-13-9-6-10-14-20/h5-14,18,23H,4,15-17H2,1-3H3.
What are the key properties of N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylbutan-2-yl)-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 173309563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).