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

C20H29N3O4S — CID 139593398

IUPAC4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCC(C)(O)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H29N3O4S/c1-20(2,25)14-23(28(26,27)17-10-8-16(21)9-11-17)13-19(24)18(22)12-15-6-4-3-5-7-15/h3-11,18-19,24-25H,12-14,21-22H2,1-2H3/t18-,19+/m0/s1
InChIKeySKPOYGHDPSYYLM-RBUKOAKNSA-N
MW407.54 g/mol
LogP0.96
Rot. Bonds9

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

4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (PubChem CID 139593398) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
PubChem CID139593398
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
SMILESCC(C)(O)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H29N3O4S/c1-20(2,25)14-23(28(26,27)17-10-8-16(21)9-11-17)13-19(24)18(22)12-15-6-4-3-5-7-15/h3-11,18-19,24-25H,12-14,21-22H2,1-2H3/t18-,19+/m0/s1
InChIKeySKPOYGHDPSYYLM-RBUKOAKNSA-N
XLogP0.96
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Amprenavir
CID 65016
{3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid tetrahydro-furan-3-YL ester
CID 2177
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
CID 134815568
N-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-4-aminobenzenesulfonamide
CID 9888792
2-morpholin-4-ylethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 156019827
(3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 164615043
(3R)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylpiperidine-3-carboxamide
CID 164618734
[(3R)-piperidin-3-yl]methyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 164624127
[(2R,3R)-2-isopropyl-1,1-dioxo-thiolan-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate
CID 472699
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 441385
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(3R)-oxolan-3-yl]amino]acetamide
CID 134815256
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(3S)-oxolan-3-yl]amino]acetamide
CID 134815336

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide (CID 139593398) is 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is CC(C)(O)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is SKPOYGHDPSYYLM-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2,25)14-23(28(26,27)17-10-8-16(21)9-11-17)13-19(24)18(22)12-15-6-4-3-5-7-15/h3-11,18-19,24-25H,12-14,21-22H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide?
4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 407.54 g/mol, XLogP of 0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 139593398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).