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

C21H35N3O5S — CID 70044027

IUPACN-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide
SMILESCCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1
InChIInChI=1S/C21H35N3O5S/c1-2-3-12-23-30(28,29)15-19(25)20(26)18(13-16-8-5-4-6-9-16)24-21(27)17-10-7-11-22-14-17/h7,10-11,14,16,18-20,23,25-26H,2-6,8-9,12-13,15H2,1H3,(H,24,27)/t18-,19-,20+/m0/s1
InChIKeyPTSIMBQQUKQWKK-SLFFLAALSA-N
MW441.59 g/mol
LogP1.59
Rot. Bonds12

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

N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide (PubChem CID 70044027) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide
PubChem CID70044027
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC NameN-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide
SMILESCCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1
InChIInChI=1S/C21H35N3O5S/c1-2-3-12-23-30(28,29)15-19(25)20(26)18(13-16-8-5-4-6-9-16)24-21(27)17-10-7-11-22-14-17/h7,10-11,14,16,18-20,23,25-26H,2-6,8-9,12-13,15H2,1H3,(H,24,27)/t18-,19-,20+/m0/s1
InChIKeyPTSIMBQQUKQWKK-SLFFLAALSA-N
XLogP1.59
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-4-carboxamide
CID 54098125
3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide
CID 54170333
N-[(2S,3S,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 57187356
N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]-3-(1H-imidazol-5-yl)pentanamide
CID 70042965
benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70043942
N-[1-(cyclohexylmethylamino)-2-hydroxy-1-oxopentan-3-yl]pyridine-3-carboxamide
CID 134349860
2-benzyl-N-[(2S)-2-[[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-tert-butylsulfonylpropanamide
CID 70042089
N-[(1S)-1-cycloheptyl-2-hydroxyethyl]pyridine-3-carboxamide
CID 141444032
N-(2-amino-1-cyclopentylethyl)pyridine-3-carboxamide
CID 106737538
N-octadecylpyridine-3-carboxamide
CID 3547337
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)pyridine-3-carboxamide
CID 61123796
N-cyclopentylpyridine-3-carboxamide
CID 805532

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide (CID 70044027) is N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide is CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1.
What is the InChIKey of N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide?
The InChIKey is PTSIMBQQUKQWKK-SLFFLAALSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-2-3-12-23-30(28,29)15-19(25)20(26)18(13-16-8-5-4-6-9-16)24-21(27)17-10-7-11-22-14-17/h7,10-11,14,16,18-20,23,25-26H,2-6,8-9,12-13,15H2,1H3,(H,24,27)/t18-,19-,20+/m0/s1.
What are the key properties of N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide?
N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide has a molecular weight of 441.59 g/mol, XLogP of 1.59, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70044027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).