8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide

C36H34ClN7O6S2 — CID 66973925

IUPAC8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide
SMILESCc1cccc(Nc2c(C(N)=O)cnc3c(Cl)cc(S(C)(=O)=O)cc23)c1.Cc1cncc(Nc2c(C(N)=O)cnc3c(C)cc(S(C)(=O)=O)cc23)c1
InChIInChI=1S/C18H16ClN3O3S.C18H18N4O3S/c1-10-4-3-5-11(6-10)22-16-13-7-12(26(2,24)25)8-15(19)17(13)21-9-14(16)18(20)23;1-10-4-12(8-20-7-10)22-17-14-6-13(26(3,24)25)5-11(2)16(14)21-9-15(17)18(19)23/h3-9H,1-2H3,(H2,20,23)(H,21,22);4-9H,1-3H3,(H2,19,23)(H,21,22)
InChIKeyJFTQONNEUQVHIC-UHFFFAOYSA-N
MW760.30 g/mol
LogP5.94
Rot. Bonds8

About 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide

8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide (PubChem CID 66973925) has the molecular formula C36H34ClN7O6S2 and a molecular weight of 760.30 g/mol. Its IUPAC name is 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide
PubChem CID66973925
Molecular FormulaC36H34ClN7O6S2
Molecular Weight760.30 g/mol
Exact Mass759.17
IUPAC Name8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide
SMILESCc1cccc(Nc2c(C(N)=O)cnc3c(Cl)cc(S(C)(=O)=O)cc23)c1.Cc1cncc(Nc2c(C(N)=O)cnc3c(C)cc(S(C)(=O)=O)cc23)c1
InChIInChI=1S/C18H16ClN3O3S.C18H18N4O3S/c1-10-4-3-5-11(6-10)22-16-13-7-12(26(2,24)25)8-15(19)17(13)21-9-14(16)18(20)23;1-10-4-12(8-20-7-10)22-17-14-6-13(26(3,24)25)5-11(2)16(14)21-9-15(17)18(19)23/h3-9H,1-2H3,(H2,20,23)(H,21,22);4-9H,1-3H3,(H2,19,23)(H,21,22)
InChIKeyJFTQONNEUQVHIC-UHFFFAOYSA-N
XLogP5.94
TPSA217.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.30
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide (CID 66973925) is 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide is Cc1cccc(Nc2c(C(N)=O)cnc3c(Cl)cc(S(C)(=O)=O)cc23)c1.Cc1cncc(Nc2c(C(N)=O)cnc3c(C)cc(S(C)(=O)=O)cc23)c1.
What is the InChIKey of 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide?
The InChIKey is JFTQONNEUQVHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S.C18H18N4O3S/c1-10-4-3-5-11(6-10)22-16-13-7-12(26(2,24)25)8-15(19)17(13)21-9-14(16)18(20)23;1-10-4-12(8-20-7-10)22-17-14-6-13(26(3,24)25)5-11(2)16(14)21-9-15(17)18(19)23/h3-9H,1-2H3,(H2,20,23)(H,21,22);4-9H,1-3H3,(H2,19,23)(H,21,22).
What are the key properties of 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide?
8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide has a molecular weight of 760.30 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-methylanilino)-6-methylsulfonylquinoline-3-carboxamide;8-methyl-4-[(5-methyl-3-pyridinyl)amino]-6-methylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 66973925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).