4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide

C16H16ClN3O5S — CID 38122888

IUPAC4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16ClN3O5S/c1-18-26(24,25)10-12-4-2-11(3-5-12)9-19-16(21)14-7-6-13(17)8-15(14)20(22)23/h2-8,18H,9-10H2,1H3,(H,19,21)
InChIKeyBLURLDOBXJJEGX-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.23
Rot. Bonds7

About 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide

4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide (PubChem CID 38122888) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
PubChem CID38122888
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16ClN3O5S/c1-18-26(24,25)10-12-4-2-11(3-5-12)9-19-16(21)14-7-6-13(17)8-15(14)20(22)23/h2-8,18H,9-10H2,1H3,(H,19,21)
InChIKeyBLURLDOBXJJEGX-UHFFFAOYSA-N
XLogP2.23
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 60515982
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
5-bromo-2-fluoro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 34558079
2,4-dimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 38122928
1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941766
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
2-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-methylsulfanylbenzamide
CID 46662404
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide (CID 38122888) is 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide is CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is BLURLDOBXJJEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-18-26(24,25)10-12-4-2-11(3-5-12)9-19-16(21)14-7-6-13(17)8-15(14)20(22)23/h2-8,18H,9-10H2,1H3,(H,19,21).
What are the key properties of 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide?
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 397.84 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 38122888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).