2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide

C16H16ClN3O5S — CID 33340755

IUPAC2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O5S/c1-11-2-5-13(6-3-11)26(24,25)19-9-8-18-16(21)14-10-12(20(22)23)4-7-15(14)17/h2-7,10,19H,8-9H2,1H3,(H,18,21)
InChIKeyPEFGVWOSLXHRIM-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.26
Rot. Bonds7

About 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide

2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide (PubChem CID 33340755) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
PubChem CID33340755
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H16ClN3O5S/c1-11-2-5-13(6-3-11)26(24,25)19-9-8-18-16(21)14-10-12(20(22)23)4-7-15(14)17/h2-7,10,19H,8-9H2,1H3,(H,18,21)
InChIKeyPEFGVWOSLXHRIM-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 33340835
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
CID 33338693
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108573729
2,4-difluoro-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 60583733
2-amino-N-[2-(methanesulfonamido)ethyl]-5-nitrobenzamide
CID 62155328
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]furan-3-carboxamide
CID 33429076
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide (CID 33340755) is 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide is Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide?
The InChIKey is PEFGVWOSLXHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-11-2-5-13(6-3-11)26(24,25)19-9-8-18-16(21)14-10-12(20(22)23)4-7-15(14)17/h2-7,10,19H,8-9H2,1H3,(H,18,21).
What are the key properties of 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide has a molecular weight of 397.84 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 33340755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).