N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide

C20H24ClN3O5S — CID 139634775

IUPACN-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESO=C(NCCCCCCCl)c1cccc(S(=O)(=O)NC(=O)c2ccc(CO)nc2)c1
InChIInChI=1S/C20H24ClN3O5S/c21-10-3-1-2-4-11-22-19(26)15-6-5-7-18(12-15)30(28,29)24-20(27)16-8-9-17(14-25)23-13-16/h5-9,12-13,25H,1-4,10-11,14H2,(H,22,26)(H,24,27)
InChIKeyTUQMDCXZQLJVJG-UHFFFAOYSA-N
MW453.95 g/mol
LogP2.22
Rot. Bonds11

About N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide

N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide (PubChem CID 139634775) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide
PubChem CID139634775
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC NameN-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide
SMILESO=C(NCCCCCCCl)c1cccc(S(=O)(=O)NC(=O)c2ccc(CO)nc2)c1
InChIInChI=1S/C20H24ClN3O5S/c21-10-3-1-2-4-11-22-19(26)15-6-5-7-18(12-15)30(28,29)24-20(27)16-8-9-17(14-25)23-13-16/h5-9,12-13,25H,1-4,10-11,14H2,(H,22,26)(H,24,27)
InChIKeyTUQMDCXZQLJVJG-UHFFFAOYSA-N
XLogP2.22
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide
CID 139634727
5-N-[3-(hexylcarbamoyl)phenyl]sulfonyl-2-N-(2-hydroxyethyl)pyridine-2,5-dicarboxamide
CID 19970700
6-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]sulfonylpyridine-3-carboxamide
CID 67866022
2-N-(2-hydroxyethyl)-5-N-[3-(2-methoxyethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970382
[5-[[3-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70210949
5-[[3-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 57079415
3,4-dichloro-N-(5-chloropentyl)benzamide
CID 107320915
3-(ethylsulfamoyl)-N-hexylbenzamide
CID 46538065
propyl 5-[[3-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928023
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441
6-(hydroxymethyl)-N-(4-propan-2-yloxyphenyl)sulfonylpyridine-3-carboxamide
CID 67865997
6-(hydroxymethyl)-N-[4-(propanoylamino)phenyl]sulfonylpyridine-3-carboxamide
CID 67866388

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide (CID 139634775) is N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide is O=C(NCCCCCCCl)c1cccc(S(=O)(=O)NC(=O)c2ccc(CO)nc2)c1.
What is the InChIKey of N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide?
The InChIKey is TUQMDCXZQLJVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c21-10-3-1-2-4-11-22-19(26)15-6-5-7-18(12-15)30(28,29)24-20(27)16-8-9-17(14-25)23-13-16/h5-9,12-13,25H,1-4,10-11,14H2,(H,22,26)(H,24,27).
What are the key properties of N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide?
N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chlorohexylcarbamoyl)phenyl]sulfonyl-6-(hydroxymethyl)pyridine-3-carboxamide is sourced from PubChem (CID 139634775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).