4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide

C18H16ClN3O3S — CID 44564844

IUPAC4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCN(c1cccc(Cl)c1)c1c(C(N)=O)cnc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C18H16ClN3O3S/c1-22(12-5-3-4-11(19)8-12)17-14-9-13(26(2,24)25)6-7-16(14)21-10-15(17)18(20)23/h3-10H,1-2H3,(H2,20,23)
InChIKeyFBXJKKPXYGNOFK-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.16
Rot. Bonds4

About 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide

4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 44564844) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide
PubChem CID44564844
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide
SMILESCN(c1cccc(Cl)c1)c1c(C(N)=O)cnc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C18H16ClN3O3S/c1-22(12-5-3-4-11(19)8-12)17-14-9-13(26(2,24)25)6-7-16(14)21-10-15(17)18(20)23/h3-10H,1-2H3,(H2,20,23)
InChIKeyFBXJKKPXYGNOFK-UHFFFAOYSA-N
XLogP3.16
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide (CID 44564844) is 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide is CN(c1cccc(Cl)c1)c1c(C(N)=O)cnc2ccc(S(C)(=O)=O)cc12.
What is the InChIKey of 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is FBXJKKPXYGNOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-22(12-5-3-4-11(19)8-12)17-14-9-13(26(2,24)25)6-7-16(14)21-10-15(17)18(20)23/h3-10H,1-2H3,(H2,20,23).
What are the key properties of 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide?
4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylanilino)-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 44564844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).