4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C21H23ClN2O5S — CID 11293897

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O5S/c22-16-5-7-17(8-6-16)30(26,27)24(18-3-1-2-10-23-21(18)25)14-15-4-9-19-20(13-15)29-12-11-28-19/h4-9,13,18H,1-3,10-12,14H2,(H,23,25)/t18-/m1/s1
InChIKeyUYTKLTMGBQGMPL-GOSISDBHSA-N
MW450.94 g/mol
LogP2.97
Rot. Bonds5

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 11293897) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID11293897
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O5S/c22-16-5-7-17(8-6-16)30(26,27)24(18-3-1-2-10-23-21(18)25)14-15-4-9-19-20(13-15)29-12-11-28-19/h4-9,13,18H,1-3,10-12,14H2,(H,23,25)/t18-/m1/s1
InChIKeyUYTKLTMGBQGMPL-GOSISDBHSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 11293897) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is UYTKLTMGBQGMPL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-16-5-7-17(8-6-16)30(26,27)24(18-3-1-2-10-23-21(18)25)14-15-4-9-19-20(13-15)29-12-11-28-19/h4-9,13,18H,1-3,10-12,14H2,(H,23,25)/t18-/m1/s1.
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 450.94 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 11293897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).