N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide

C21H35N3O6S — CID 57187356

IUPACN-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCCCCNS(=O)(=O)C[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C21H35N3O6S/c1-2-3-11-23-31(29,30)14-18(25)20(27)17(12-15-7-5-4-6-8-15)24-21(28)16-9-10-19(26)22-13-16/h9-10,13,15,17-18,20,23,25,27H,2-8,11-12,14H2,1H3,(H,22,26)(H,24,28)/t17-,18+,20-/m0/s1
InChIKeyDKWPTHDPOZWMGM-NSHGMRRFSA-N
MW457.59 g/mol
LogP0.88
Rot. Bonds12

About N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide

N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 57187356) has the molecular formula C21H35N3O6S and a molecular weight of 457.59 g/mol. Its IUPAC name is N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID57187356
Molecular FormulaC21H35N3O6S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC NameN-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCCCCNS(=O)(=O)C[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C21H35N3O6S/c1-2-3-11-23-31(29,30)14-18(25)20(27)17(12-15-7-5-4-6-8-15)24-21(28)16-9-10-19(26)22-13-16/h9-10,13,15,17-18,20,23,25,27H,2-8,11-12,14H2,1H3,(H,22,26)(H,24,28)/t17-,18+,20-/m0/s1
InChIKeyDKWPTHDPOZWMGM-NSHGMRRFSA-N
XLogP0.88
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide (CID 57187356) is N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide is CCCCNS(=O)(=O)C[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is DKWPTHDPOZWMGM-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H35N3O6S/c1-2-3-11-23-31(29,30)14-18(25)20(27)17(12-15-7-5-4-6-8-15)24-21(28)16-9-10-19(26)22-13-16/h9-10,13,15,17-18,20,23,25,27H,2-8,11-12,14H2,1H3,(H,22,26)(H,24,28)/t17-,18+,20-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 457.59 g/mol, XLogP of 0.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 57187356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).