3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide

C20H19ClN2O4S — CID 50778713

IUPAC3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)cc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-13-8-9-14(12-16(13)21)28(25,26)22-18-19(23-10-4-5-11-23)15-6-2-3-7-17(15)27-20(18)24/h2-3,6-9,12,22H,4-5,10-11H2,1H3
InChIKeyQBCRNTCALZBAJG-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.16
Rot. Bonds4

About 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide

3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide (PubChem CID 50778713) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
PubChem CID50778713
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)cc1Cl
InChIInChI=1S/C20H19ClN2O4S/c1-13-8-9-14(12-16(13)21)28(25,26)22-18-19(23-10-4-5-11-23)15-6-2-3-7-17(15)27-20(18)24/h2-3,6-9,12,22H,4-5,10-11H2,1H3
InChIKeyQBCRNTCALZBAJG-UHFFFAOYSA-N
XLogP4.16
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide (CID 50778713) is 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(N3CCCC3)c3ccccc3oc2=O)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
The InChIKey is QBCRNTCALZBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-13-8-9-14(12-16(13)21)28(25,26)22-18-19(23-10-4-5-11-23)15-6-2-3-7-17(15)27-20(18)24/h2-3,6-9,12,22H,4-5,10-11H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide?
3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide has a molecular weight of 418.90 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide is sourced from PubChem (CID 50778713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).