4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

C21H29NO4S — CID 71231578

IUPAC4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)CCc1ccccc1)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C21H29NO4S/c1-17(2)14-22(15-20(24)11-8-18-6-4-3-5-7-18)27(25,26)21-12-9-19(16-23)10-13-21/h3-7,9-10,12-13,17,20,23-24H,8,11,14-16H2,1-2H3/t20-/m0/s1
InChIKeyYPFMWGKUMINERE-FQEVSTJZSA-N
MW391.53 g/mol
LogP2.82
Rot. Bonds10

About 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 71231578) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID71231578
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)CCc1ccccc1)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C21H29NO4S/c1-17(2)14-22(15-20(24)11-8-18-6-4-3-5-7-18)27(25,26)21-12-9-19(16-23)10-13-21/h3-7,9-10,12-13,17,20,23-24H,8,11,14-16H2,1-2H3/t20-/m0/s1
InChIKeyYPFMWGKUMINERE-FQEVSTJZSA-N
XLogP2.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
CID 123646049
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
CID 90760193
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
CID 57268999
4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
[(4S)-2-oxo-1,3-thiazolidin-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25114235
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
[(3aR,4S,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57411592
2-chloro-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-5-phenylpentan-3-yl]benzamide
CID 163749318

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 71231578) is 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)CCc1ccccc1)S(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is YPFMWGKUMINERE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-17(2)14-22(15-20(24)11-8-18-6-4-3-5-7-18)27(25,26)21-12-9-19(16-23)10-13-21/h3-7,9-10,12-13,17,20,23-24H,8,11,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 391.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 71231578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).