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

C21H31N3O4S — CID 66891638

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
SMILESCNc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccccc2)ccc1O
InChIInChI=1S/C21H31N3O4S/c1-15(2)13-24(14-21(26)18(22)11-16-7-5-4-6-8-16)29(27,28)17-9-10-20(25)19(12-17)23-3/h4-10,12,15,18,21,23,25-26H,11,13-14,22H2,1-3H3/t18-,21+/m0/s1
InChIKeyXZWNYMWFPZQZKG-GHTZIAJQSA-N
MW421.56 g/mol
LogP2.01
Rot. Bonds10

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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 66891638) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID66891638
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
SMILESCNc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccccc2)ccc1O
InChIInChI=1S/C21H31N3O4S/c1-15(2)13-24(14-21(26)18(22)11-16-7-5-4-6-8-16)29(27,28)17-9-10-20(25)19(12-17)23-3/h4-10,12,15,18,21,23,25-26H,11,13-14,22H2,1-3H3/t18-,21+/m0/s1
InChIKeyXZWNYMWFPZQZKG-GHTZIAJQSA-N
XLogP2.01
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide (CID 66891638) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide is CNc1cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](N)Cc2ccccc2)ccc1O.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XZWNYMWFPZQZKG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-15(2)13-24(14-21(26)18(22)11-16-7-5-4-6-8-16)29(27,28)17-9-10-20(25)19(12-17)23-3/h4-10,12,15,18,21,23,25-26H,11,13-14,22H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-hydroxy-3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 66891638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).