2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide

C21H18ClN3O6S — CID 17147139

IUPAC2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O6S/c1-2-31-17-8-3-15(4-9-17)24-32(29,30)18-10-5-14(6-11-18)23-21(26)19-13-16(25(27)28)7-12-20(19)22/h3-13,24H,2H2,1H3,(H,23,26)
InChIKeySHRLWVOMRVBRGH-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.70
Rot. Bonds8

About 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide

2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide (PubChem CID 17147139) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
PubChem CID17147139
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Name2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O6S/c1-2-31-17-8-3-15(4-9-17)24-32(29,30)18-10-5-14(6-11-18)23-21(26)19-13-16(25(27)28)7-12-20(19)22/h3-13,24H,2H2,1H3,(H,23,26)
InChIKeySHRLWVOMRVBRGH-UHFFFAOYSA-N
XLogP4.70
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.70
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

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
4-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
CID 3381194
2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946422
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-nitrophenyl)benzamide
CID 2344490
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521
2-chloro-5-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 35546601
2-chloro-N-(4-ethoxyphenyl)-5-iodobenzamide
CID 1118900
5-bromo-2-ethoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352919
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide (CID 17147139) is 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide?
The InChIKey is SHRLWVOMRVBRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c1-2-31-17-8-3-15(4-9-17)24-32(29,30)18-10-5-14(6-11-18)23-21(26)19-13-16(25(27)28)7-12-20(19)22/h3-13,24H,2H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide?
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide has a molecular weight of 475.91 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide is sourced from PubChem (CID 17147139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).