N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide

C14H20ClN3O3S — CID 47812768

IUPACN-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCCS(=O)(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3O3S/c1-2-22(20,21)18-9-3-8-17(10-11-18)14(19)16-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,16,19)
InChIKeyJTUOOLGLFCDOOH-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.23
Rot. Bonds3

About N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide

N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 47812768) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID47812768
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC NameN-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCCS(=O)(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3O3S/c1-2-22(20,21)18-9-3-8-17(10-11-18)14(19)16-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,16,19)
InChIKeyJTUOOLGLFCDOOH-UHFFFAOYSA-N
XLogP2.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide
CID 99841434
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide
CID 135363729
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
N-(4-chlorophenyl)-4-propylpiperazin-4-ium-1-carboxamide
CID 9166248
N-(4-chlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519709
N-(3-acetylphenyl)-4-ethylsulfonylpiperazine-1-carboxamide
CID 51102257
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 17478962
4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide
CID 167832789
N-(4-chlorophenyl)-4-[3-(dimethylamino)propanoyl]piperazine-1-carboxamide
CID 110422231
N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 138809661
N-(4-chlorophenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27868228

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide (CID 47812768) is N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide is CCS(=O)(=O)N1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is JTUOOLGLFCDOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-2-22(20,21)18-9-3-8-17(10-11-18)14(19)16-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,16,19).
What are the key properties of N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide?
N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 345.85 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47812768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).