3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

C21H25ClN4O5S — CID 24818038

IUPAC3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN4O5S/c1-25(2)32(29,30)17-9-10-19(26-11-3-4-12-26)18(13-17)21(28)24-23-20(27)14-31-16-7-5-15(22)6-8-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyQTLRNVDBRNUFRL-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.03
Rot. Bonds7

About 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 24818038) has the molecular formula C21H25ClN4O5S and a molecular weight of 480.97 g/mol. Its IUPAC name is 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID24818038
Molecular FormulaC21H25ClN4O5S
Molecular Weight480.97 g/mol
Exact Mass480.12
IUPAC Name3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN4O5S/c1-25(2)32(29,30)17-9-10-19(26-11-3-4-12-26)18(13-17)21(28)24-23-20(27)14-31-16-7-5-15(22)6-8-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyQTLRNVDBRNUFRL-UHFFFAOYSA-N
XLogP2.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
N-(2-aminoethyl)-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 119384344
5-(dimethylsulfamoyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55882250
5-(dimethylsulfamoyl)-N-(3-methylbutan-2-yl)-2-piperidin-1-ylbenzamide
CID 51250980
2-[[5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoyl]amino]butanoic acid
CID 119223258
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
5-(dimethylsulfamoyl)-N-(6-methylheptan-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 55344476
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289008
N-(2,5-dimethoxyphenyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 24979674
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 25162057
4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 3971175

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 24818038) is 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)COc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is QTLRNVDBRNUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O5S/c1-25(2)32(29,30)17-9-10-19(26-11-3-4-12-26)18(13-17)21(28)24-23-20(27)14-31-16-7-5-15(22)6-8-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 480.97 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 24818038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).