N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C26H23ClN2O5S — CID 1162335

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H23ClN2O5S/c1-16-9-19-12-20(26(30)28-22(19)10-17(16)2)14-29(35(31,32)25-6-4-3-5-21(25)27)13-18-7-8-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,28,30)
InChIKeyKMTAQEIXWWLEBT-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.92
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 1162335) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID1162335
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H23ClN2O5S/c1-16-9-19-12-20(26(30)28-22(19)10-17(16)2)14-29(35(31,32)25-6-4-3-5-21(25)27)13-18-7-8-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,28,30)
InChIKeyKMTAQEIXWWLEBT-UHFFFAOYSA-N
XLogP4.92
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 1162335) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is KMTAQEIXWWLEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-16-9-19-12-20(26(30)28-22(19)10-17(16)2)14-29(35(31,32)25-6-4-3-5-21(25)27)13-18-7-8-23-24(11-18)34-15-33-23/h3-12H,13-15H2,1-2H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1162335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).