4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C21H25ClN2O5S — CID 54584641

IUPAC4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-11-6-15(13-20(19)29-2)14-24(18-5-3-4-12-23-21(18)25)30(26,27)17-9-7-16(22)8-10-17/h6-11,13,18H,3-5,12,14H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyMRWNMKWDYYFOJU-GOSISDBHSA-N
MW452.96 g/mol
LogP3.22
Rot. Bonds7

About 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 54584641) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID54584641
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H25ClN2O5S/c1-28-19-11-6-15(13-20(19)29-2)14-24(18-5-3-4-12-23-21(18)25)30(26,27)17-9-7-16(22)8-10-17/h6-11,13,18H,3-5,12,14H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyMRWNMKWDYYFOJU-GOSISDBHSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 54584641) is 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is MRWNMKWDYYFOJU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-28-19-11-6-15(13-20(19)29-2)14-24(18-5-3-4-12-23-21(18)25)30(26,27)17-9-7-16(22)8-10-17/h6-11,13,18H,3-5,12,14H2,1-2H3,(H,23,25)/t18-/m1/s1.
What are the key properties of 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 452.96 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 54584641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).