N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide

C20H18ClN3O4S — CID 4877414

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C20H18ClN3O4S/c21-16-8-7-13(11-18(16)29(27,28)24-9-3-4-10-24)22-20(26)15-12-19(25)23-17-6-2-1-5-14(15)17/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,26)(H,23,25)
InChIKeyAJHJUHOTQGGOBV-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.22
Rot. Bonds4

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 4877414) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide
PubChem CID4877414
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C20H18ClN3O4S/c21-16-8-7-13(11-18(16)29(27,28)24-9-3-4-10-24)22-20(26)15-12-19(25)23-17-6-2-1-5-14(15)17/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,26)(H,23,25)
InChIKeyAJHJUHOTQGGOBV-UHFFFAOYSA-N
XLogP3.22
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide (CID 4877414) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide is O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is AJHJUHOTQGGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c21-16-8-7-13(11-18(16)29(27,28)24-9-3-4-10-24)22-20(26)15-12-19(25)23-17-6-2-1-5-14(15)17/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,26)(H,23,25).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 4877414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).