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

C20H29N3O3S — CID 46780138

IUPAC4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20?/m0/s1
InChIKeyNUMJNKDUHFCFJO-XJDOXCRVSA-N
MW391.54 g/mol
LogP1.85
Rot. Bonds9

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

4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 46780138) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID46780138
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20?/m0/s1
InChIKeyNUMJNKDUHFCFJO-XJDOXCRVSA-N
XLogP1.85
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide
CID 25270212
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-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132403
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 77164093
butane;ethane;methoxymethyl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142066892
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 5276489

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 46780138) is 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is NUMJNKDUHFCFJO-XJDOXCRVSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20?/m0/s1.
What are the key properties of 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 391.54 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 46780138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).