(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide

C25H44N2O4S — CID 90112015

IUPAC(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O
InChIInChI=1S/C25H44N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-26-25(29)24(22(3)28)27-32(30,31)23-18-16-21(2)17-19-23/h16-19,22,24,27-28H,4-15,20H2,1-3H3,(H,26,29)/t22-,24+/m1/s1
InChIKeyBQAUWRUJKHYNOW-VWNXMTODSA-N
MW468.70 g/mol
LogP4.84
Rot. Bonds18

About (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide

(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide (PubChem CID 90112015) has the molecular formula C25H44N2O4S and a molecular weight of 468.70 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide
PubChem CID90112015
Molecular FormulaC25H44N2O4S
Molecular Weight468.70 g/mol
Exact Mass468.30
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O
InChIInChI=1S/C25H44N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-26-25(29)24(22(3)28)27-32(30,31)23-18-16-21(2)17-19-23/h16-19,22,24,27-28H,4-15,20H2,1-3H3,(H,26,29)/t22-,24+/m1/s1
InChIKeyBQAUWRUJKHYNOW-VWNXMTODSA-N
XLogP4.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.70
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide (CID 90112015) is (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide is CCCCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide?
The InChIKey is BQAUWRUJKHYNOW-VWNXMTODSA-N. The full InChI is InChI=1S/C25H44N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-26-25(29)24(22(3)28)27-32(30,31)23-18-16-21(2)17-19-23/h16-19,22,24,27-28H,4-15,20H2,1-3H3,(H,26,29)/t22-,24+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide?
(2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide has a molecular weight of 468.70 g/mol, XLogP of 4.84, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-tetradecylbutanamide is sourced from PubChem (CID 90112015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).