N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

C21H29NO3S — CID 59054870

IUPACN-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](C)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-17(2)15-22(26(24,25)20-12-8-5-9-13-20)16-21(23)18(3)14-19-10-6-4-7-11-19/h4-13,17-18,21,23H,14-16H2,1-3H3/t18-,21+/m0/s1
InChIKeyNXEMQDBURLLAKT-GHTZIAJQSA-N
MW375.53 g/mol
LogP3.57
Rot. Bonds9

About N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 59054870) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID59054870
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](C)Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29NO3S/c1-17(2)15-22(26(24,25)20-12-8-5-9-13-20)16-21(23)18(3)14-19-10-6-4-7-11-19/h4-13,17-18,21,23H,14-16H2,1-3H3/t18-,21+/m0/s1
InChIKeyNXEMQDBURLLAKT-GHTZIAJQSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 172877336
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzenesulfonamide
CID 162407437

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 59054870) is N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@@H](C)Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is NXEMQDBURLLAKT-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-17(2)15-22(26(24,25)20-12-8-5-9-13-20)16-21(23)18(3)14-19-10-6-4-7-11-19/h4-13,17-18,21,23H,14-16H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 59054870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).