4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide

C18H17ClN4O3S — CID 11235111

IUPAC4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1
InChIInChI=1S/C18H17ClN4O3S/c1-3-27(25,26)13-4-10(2)16-14(6-13)17(15(9-22-16)18(20)24)23-12-5-11(19)7-21-8-12/h4-9H,3H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyBPAWKWOMEYDWGQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.23
Rot. Bonds5

About 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide

4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide (PubChem CID 11235111) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide
PubChem CID11235111
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1
InChIInChI=1S/C18H17ClN4O3S/c1-3-27(25,26)13-4-10(2)16-14(6-13)17(15(9-22-16)18(20)24)23-12-5-11(19)7-21-8-12/h4-9H,3H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyBPAWKWOMEYDWGQ-UHFFFAOYSA-N
XLogP3.23
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide (CID 11235111) is 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide is CCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide?
The InChIKey is BPAWKWOMEYDWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-3-27(25,26)13-4-10(2)16-14(6-13)17(15(9-22-16)18(20)24)23-12-5-11(19)7-21-8-12/h4-9H,3H2,1-2H3,(H2,20,24)(H,22,23).
What are the key properties of 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide?
4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)amino]-6-ethylsulfonyl-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11235111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).