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

C20H29N3O3S — CID 18731934

IUPAC3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)C(N)Cc1ccccc1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-6-9-17(21)12-18)14-20(24)19(22)11-16-7-4-3-5-8-16/h3-10,12,15,19-20,24H,11,13-14,21-22H2,1-2H3
InChIKeyBEDQAWNVEPSDHZ-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.85
Rot. Bonds9

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

3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 18731934) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID18731934
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)C(N)Cc1ccccc1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-6-9-17(21)12-18)14-20(24)19(22)11-16-7-4-3-5-8-16/h3-10,12,15,19-20,24H,11,13-14,21-22H2,1-2H3
InChIKeyBEDQAWNVEPSDHZ-UHFFFAOYSA-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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132403
4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide
CID 25270212
N-(3-amino-2-hydroxy-4-phenylbutyl)-3,5-dichloro-2-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 77164093
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide (CID 18731934) is 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(O)C(N)Cc1ccccc1)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BEDQAWNVEPSDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-6-9-17(21)12-18)14-20(24)19(22)11-16-7-4-3-5-8-16/h3-10,12,15,19-20,24H,11,13-14,21-22H2,1-2H3.
What are the key properties of 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-(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 3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 18731934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).