6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide

C22H23N3O4S — CID 45485427

IUPAC6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)C4CCCC4)cc23)c1
InChIInChI=1S/C22H23N3O4S/c1-29-15-6-4-5-14(11-15)25-21-18-12-17(30(27,28)16-7-2-3-8-16)9-10-20(18)24-13-19(21)22(23)26/h4-6,9-13,16H,2-3,7-8H2,1H3,(H2,23,26)(H,24,25)
InChIKeyBEAHXEHXXCXFAT-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.80
Rot. Bonds6

About 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide

6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide (PubChem CID 45485427) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
PubChem CID45485427
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)C4CCCC4)cc23)c1
InChIInChI=1S/C22H23N3O4S/c1-29-15-6-4-5-14(11-15)25-21-18-12-17(30(27,28)16-7-2-3-8-16)9-10-20(18)24-13-19(21)22(23)26/h4-6,9-13,16H,2-3,7-8H2,1H3,(H2,23,26)(H,24,25)
InChIKeyBEAHXEHXXCXFAT-UHFFFAOYSA-N
XLogP3.80
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The IUPAC name of 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide (CID 45485427) is 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide.
What is the SMILES notation for 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The canonical SMILES for 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)C4CCCC4)cc23)c1.
What is the InChIKey of 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
The InChIKey is BEAHXEHXXCXFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-29-15-6-4-5-14(11-15)25-21-18-12-17(30(27,28)16-7-2-3-8-16)9-10-20(18)24-13-19(21)22(23)26/h4-6,9-13,16H,2-3,7-8H2,1H3,(H2,23,26)(H,24,25).
What are the key properties of 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide?
6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentylsulfonyl-4-(3-methoxyanilino)quinoline-3-carboxamide is sourced from PubChem (CID 45485427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).