N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide

C20H21ClN2O5S — CID 11166476

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c21-15-5-7-16(8-6-15)29(25,26)23(17-3-1-2-10-22-20(17)24)12-14-4-9-18-19(11-14)28-13-27-18/h4-9,11,17H,1-3,10,12-13H2,(H,22,24)
InChIKeyBABVQHAUMWGULB-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 11166476) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID11166476
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c21-15-5-7-16(8-6-15)29(25,26)23(17-3-1-2-10-22-20(17)24)12-14-4-9-18-19(11-14)28-13-27-18/h4-9,11,17H,1-3,10,12-13H2,(H,22,24)
InChIKeyBABVQHAUMWGULB-UHFFFAOYSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.93
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)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 11166476) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide is O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is BABVQHAUMWGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-15-5-7-16(8-6-15)29(25,26)23(17-3-1-2-10-22-20(17)24)12-14-4-9-18-19(11-14)28-13-27-18/h4-9,11,17H,1-3,10,12-13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 436.92 g/mol, XLogP of 2.93, 5 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)-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11166476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).