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

C21H31N3O5S2 — CID 172877292

IUPAC4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H31N3O5S2/c1-16(2)14-24(31(28,29)19-11-9-18(22)10-12-19)15-21(25)20(23-30(3,26)27)13-17-7-5-4-6-8-17/h4-12,16,20-21,23,25H,13-15,22H2,1-3H3/t20-,21+/m0/s1
InChIKeyVOJJRHPUIVTRMG-LEWJYISDSA-N
MW469.63 g/mol
LogP1.44
Rot. Bonds11

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

4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 172877292) has the molecular formula C21H31N3O5S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID172877292
Molecular FormulaC21H31N3O5S2
Molecular Weight469.63 g/mol
Exact Mass469.17
IUPAC Name4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H31N3O5S2/c1-16(2)14-24(31(28,29)19-11-9-18(22)10-12-19)15-21(25)20(23-30(3,26)27)13-17-7-5-4-6-8-17/h4-12,16,20-21,23,25H,13-15,22H2,1-3H3/t20-,21+/m0/s1
InChIKeyVOJJRHPUIVTRMG-LEWJYISDSA-N
XLogP1.44
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 172877292) is 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is VOJJRHPUIVTRMG-LEWJYISDSA-N. The full InChI is InChI=1S/C21H31N3O5S2/c1-16(2)14-24(31(28,29)19-11-9-18(22)10-12-19)15-21(25)20(23-30(3,26)27)13-17-7-5-4-6-8-17/h4-12,16,20-21,23,25H,13-15,22H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 469.63 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R,3S)-2-hydroxy-3-(methanesulfonamido)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 172877292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).