7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide

C27H24ClN3O5S — CID 71208292

IUPAC7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
SMILESCN(C)C(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H24ClN3O5S/c1-30(2)27(34)24-22(16-29-26(33)17-9-12-20(13-10-17)37(3,35)36)25(32)21-14-11-18(28)15-23(21)31(24)19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,29,33)
InChIKeyHCSIHVKWOPLYDN-UHFFFAOYSA-N
MW538.03 g/mol
LogP3.68
Rot. Bonds6

About 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide

7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide (PubChem CID 71208292) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
PubChem CID71208292
Molecular FormulaC27H24ClN3O5S
Molecular Weight538.03 g/mol
Exact Mass537.11
IUPAC Name7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
SMILESCN(C)C(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H24ClN3O5S/c1-30(2)27(34)24-22(16-29-26(33)17-9-12-20(13-10-17)37(3,35)36)25(32)21-14-11-18(28)15-23(21)31(24)19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,29,33)
InChIKeyHCSIHVKWOPLYDN-UHFFFAOYSA-N
XLogP3.68
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.03
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
The IUPAC name of 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide (CID 71208292) is 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide.
What is the SMILES notation for 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
The canonical SMILES for 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide is CN(C)C(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
The InChIKey is HCSIHVKWOPLYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-30(2)27(34)24-22(16-29-26(33)17-9-12-20(13-10-17)37(3,35)36)25(32)21-14-11-18(28)15-23(21)31(24)19-7-5-4-6-8-19/h4-15H,16H2,1-3H3,(H,29,33).
What are the key properties of 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide?
7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide has a molecular weight of 538.03 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,N-dimethyl-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide is sourced from PubChem (CID 71208292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).