2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid

C18H21N3O5S — CID 122056207

IUPAC2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid
SMILESCCC(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C18H21N3O5S/c1-3-12(2)21-27(25,26)11-13-5-4-6-15(9-13)20-17(22)16-10-14(18(23)24)7-8-19-16/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyCBNUQBIGZYQAPD-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.25
Rot. Bonds8

About 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid

2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid (PubChem CID 122056207) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid
PubChem CID122056207
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid
SMILESCCC(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C18H21N3O5S/c1-3-12(2)21-27(25,26)11-13-5-4-6-15(9-13)20-17(22)16-10-14(18(23)24)7-8-19-16/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyCBNUQBIGZYQAPD-UHFFFAOYSA-N
XLogP2.25
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(butan-2-ylsulfamoylmethyl)phenyl]cyclopentene-1-carboxamide
CID 84592111
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 146123313
N-[3-[[(2S)-butan-2-yl]sulfamoylmethyl]phenyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 97101295
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-5-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 166189433
N-[3-[[(2S)-butan-2-yl]sulfamoylmethyl]phenyl]-4-chloro-2-methoxybenzamide
CID 97095744
2-N-butan-2-yl-4-N-(3-methylphenyl)pyridine-2,4-dicarboxamide
CID 109080208
4-N-(3-acetylphenyl)-2-N-butan-2-ylpyridine-2,4-dicarboxamide
CID 109080259
4-(butan-2-ylamino)-N-phenylpyridine-2-carboxamide
CID 109203508
N-(3-acetamidophenyl)-4-(butan-2-ylamino)pyridine-2-carboxamide
CID 109203563
1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122088207
4-N-butan-2-yl-2-N-(3,4-dichlorophenyl)pyridine-2,4-dicarboxamide
CID 109080107
4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 122146145

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid (CID 122056207) is 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid is CCC(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid?
The InChIKey is CBNUQBIGZYQAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-12(2)21-27(25,26)11-13-5-4-6-15(9-13)20-17(22)16-10-14(18(23)24)7-8-19-16/h4-10,12,21H,3,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid?
2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122056207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).