6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide

C39H40Cl2N8O6S2 — CID 69498744

IUPAC6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(Cl)c3)c(C(N)=O)cnc12
InChIInChI=1S/C20H21ClN4O3S.C19H19ClN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13;1-3-4-28(26,27)14-5-11(2)17-15(7-14)18(16(10-23-17)19(21)25)24-13-6-12(20)8-22-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25);5-10H,3-4H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyRKDLJSHPDTYHLC-UHFFFAOYSA-N
MW851.84 g/mol
LogP7.62
Rot. Bonds10

About 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide

6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide (PubChem CID 69498744) has the molecular formula C39H40Cl2N8O6S2 and a molecular weight of 851.84 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide
PubChem CID69498744
Molecular FormulaC39H40Cl2N8O6S2
Molecular Weight851.84 g/mol
Exact Mass850.19
IUPAC Name6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(Cl)c3)c(C(N)=O)cnc12
InChIInChI=1S/C20H21ClN4O3S.C19H19ClN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13;1-3-4-28(26,27)14-5-11(2)17-15(7-14)18(16(10-23-17)19(21)25)24-13-6-12(20)8-22-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25);5-10H,3-4H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyRKDLJSHPDTYHLC-UHFFFAOYSA-N
XLogP7.62
TPSA230.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.84
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
The IUPAC name of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide (CID 69498744) is 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide is CCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(Cl)c3)c(C(N)=O)cnc12.
What is the InChIKey of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
The InChIKey is RKDLJSHPDTYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S.C19H19ClN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13;1-3-4-28(26,27)14-5-11(2)17-15(7-14)18(16(10-23-17)19(21)25)24-13-6-12(20)8-22-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25);5-10H,3-4H2,1-2H3,(H2,21,25)(H,23,24).
What are the key properties of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide has a molecular weight of 851.84 g/mol, XLogP of 7.62, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 69498744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).