4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide

C16H16ClN3O6S — CID 155561273

IUPAC4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H16ClN3O6S/c1-3-27(24,25)19-13-7-5-11(9-15(13)26-2)18-16(21)10-4-6-12(17)14(8-10)20(22)23/h4-9,19H,3H2,1-2H3,(H,18,21)
InChIKeyBCZWRMKCNNWJIN-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.27
Rot. Bonds7

About 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide

4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide (PubChem CID 155561273) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
PubChem CID155561273
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H16ClN3O6S/c1-3-27(24,25)19-13-7-5-11(9-15(13)26-2)18-16(21)10-4-6-12(17)14(8-10)20(22)23/h4-9,19H,3H2,1-2H3,(H,18,21)
InChIKeyBCZWRMKCNNWJIN-UHFFFAOYSA-N
XLogP3.27
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-iodobenzamide
CID 55956275
4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide
CID 3330979
4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
CID 17111361
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55983686
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-anilino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitrobenzamide
CID 37260133
4-bromo-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 55956522
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
4-chloro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzamide
CID 26174414
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
CID 3381194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide (CID 155561273) is 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide is CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide?
The InChIKey is BCZWRMKCNNWJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-3-27(24,25)19-13-7-5-11(9-15(13)26-2)18-16(21)10-4-6-12(17)14(8-10)20(22)23/h4-9,19H,3H2,1-2H3,(H,18,21).
What are the key properties of 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide?
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide has a molecular weight of 413.84 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 155561273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).