4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C21H21ClN2O4S — CID 3160815

IUPAC4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESO=c1[nH]c2ccccc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c22-17-7-9-19(10-8-17)29(26,27)24(14-18-5-3-11-28-18)13-16-12-15-4-1-2-6-20(15)23-21(16)25/h1-2,4,6-10,12,18H,3,5,11,13-14H2,(H,23,25)
InChIKeyIWTFQMDLAQYOFV-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.55
Rot. Bonds6

About 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 3160815) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID3160815
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESO=c1[nH]c2ccccc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c22-17-7-9-19(10-8-17)29(26,27)24(14-18-5-3-11-28-18)13-16-12-15-4-1-2-6-20(15)23-21(16)25/h1-2,4,6-10,12,18H,3,5,11,13-14H2,(H,23,25)
InChIKeyIWTFQMDLAQYOFV-UHFFFAOYSA-N
XLogP3.55
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 3160815) is 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is O=c1[nH]c2ccccc2cc1CN(CC1CCCO1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is IWTFQMDLAQYOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c22-17-7-9-19(10-8-17)29(26,27)24(14-18-5-3-11-28-18)13-16-12-15-4-1-2-6-20(15)23-21(16)25/h1-2,4,6-10,12,18H,3,5,11,13-14H2,(H,23,25).
What are the key properties of 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(oxolan-2-ylmethyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3160815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).