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

C20H28ClN3O3S — CID 66891192

IUPAC3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C20H28ClN3O3S/c1-14(2)12-24(28(26,27)16-8-9-17(21)18(22)11-16)13-20(25)19(23)10-15-6-4-3-5-7-15/h3-9,11,14,19-20,25H,10,12-13,22-23H2,1-2H3/t19-,20+/m0/s1
InChIKeyFMDKQTFLUFKKHD-VQTJNVASSA-N
MW425.98 g/mol
LogP2.50
Rot. Bonds9

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

3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 66891192) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID66891192
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C20H28ClN3O3S/c1-14(2)12-24(28(26,27)16-8-9-17(21)18(22)11-16)13-20(25)19(23)10-15-6-4-3-5-7-15/h3-9,11,14,19-20,25H,10,12-13,22-23H2,1-2H3/t19-,20+/m0/s1
InChIKeyFMDKQTFLUFKKHD-VQTJNVASSA-N
XLogP2.50
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
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
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-(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
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 172877336
3-amino-4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 61138875
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide (CID 66891192) is 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FMDKQTFLUFKKHD-VQTJNVASSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-14(2)12-24(28(26,27)16-8-9-17(21)18(22)11-16)13-20(25)19(23)10-15-6-4-3-5-7-15/h3-9,11,14,19-20,25H,10,12-13,22-23H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 425.98 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 66891192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).