1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

C18H15N3O6S — CID 174519620

IUPAC1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)Nc1cccc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)c1
InChIInChI=1S/C18H15N3O6S/c1-28(26,27)20-12-6-4-5-11(9-12)19-18(25)21-10-14(17(23)24)16(22)13-7-2-3-8-15(13)21/h2-10,20H,1H3,(H,19,25)(H,23,24)
InChIKeyQWLBUFNVHIBAMO-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.15
Rot. Bonds4

About 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174519620) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID174519620
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)Nc1cccc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)c1
InChIInChI=1S/C18H15N3O6S/c1-28(26,27)20-12-6-4-5-11(9-12)19-18(25)21-10-14(17(23)24)16(22)13-7-2-3-8-15(13)21/h2-10,20H,1H3,(H,19,25)(H,23,24)
InChIKeyQWLBUFNVHIBAMO-UHFFFAOYSA-N
XLogP2.15
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532542
1-[(4-methyl-2-pyridinyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532548
1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532607
4-oxo-1-[(2-phenyl-1,3-benzoxazol-5-yl)carbamoyl]quinoline-3-carboxylic acid
CID 174519668
1-[[2-(4-methylphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174692298
1-[[3-hydroxy-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519610
1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519555
1-[[2-[4-(hydroxymethyl)phenyl]phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532638
1-[(2-morpholin-4-ylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532634
4-oxo-1-[[2-(2-phenoxyphenyl)phenyl]carbamoyl]quinoline-3-carboxylic acid
CID 174532619
1-hydroxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 141163916
5-hydroxy-1-[[2-[3-(methanesulfonamido)phenyl]phenyl]methyl]-4-oxopyridine-3-carboxylic acid
CID 58067668

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (CID 174519620) is 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is CS(=O)(=O)Nc1cccc(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)c1.
What is the InChIKey of 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QWLBUFNVHIBAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-28(26,27)20-12-6-4-5-11(9-12)19-18(25)21-10-14(17(23)24)16(22)13-7-2-3-8-15(13)21/h2-10,20H,1H3,(H,19,25)(H,23,24).
What are the key properties of 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(methanesulfonamido)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174519620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).