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

C18H16Cl2N4O3S — CID 11396512

IUPAC8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1
InChIInChI=1S/C18H16Cl2N4O3S/c1-2-3-28(26,27)12-5-13-16(24-11-4-10(19)7-22-8-11)14(18(21)25)9-23-17(13)15(20)6-12/h4-9H,2-3H2,1H3,(H2,21,25)(H,23,24)
InChIKeyKJEMTCATIUJSGW-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.96
Rot. Bonds6

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

8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide (PubChem CID 11396512) has the molecular formula C18H16Cl2N4O3S and a molecular weight of 439.32 g/mol. Its IUPAC name is 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide
PubChem CID11396512
Molecular FormulaC18H16Cl2N4O3S
Molecular Weight439.32 g/mol
Exact Mass438.03
IUPAC Name8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1
InChIInChI=1S/C18H16Cl2N4O3S/c1-2-3-28(26,27)12-5-13-16(24-11-4-10(19)7-22-8-11)14(18(21)25)9-23-17(13)15(20)6-12/h4-9H,2-3H2,1H3,(H2,21,25)(H,23,24)
InChIKeyKJEMTCATIUJSGW-UHFFFAOYSA-N
XLogP3.96
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide (CID 11396512) is 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide is CCCS(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.
What is the InChIKey of 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide?
The InChIKey is KJEMTCATIUJSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3S/c1-2-3-28(26,27)12-5-13-16(24-11-4-10(19)7-22-8-11)14(18(21)25)9-23-17(13)15(20)6-12/h4-9H,2-3H2,1H3,(H2,21,25)(H,23,24).
What are the key properties of 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide?
8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide has a molecular weight of 439.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(5-chloro-3-pyridinyl)amino]-6-propylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11396512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).