N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide

C16H17ClN4O5S — CID 2919957

IUPACN-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H17ClN4O5S/c1-11(22)20-12-2-5-14(6-3-12)27(25,26)19-9-8-18-16-7-4-13(21(23)24)10-15(16)17/h2-7,10,18-19H,8-9H2,1H3,(H,20,22)
InChIKeyHSCXZLBHHZQLGB-UHFFFAOYSA-N
MW412.86 g/mol
LogP2.60
Rot. Bonds8

About N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide

N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide (PubChem CID 2919957) has the molecular formula C16H17ClN4O5S and a molecular weight of 412.86 g/mol. Its IUPAC name is N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
PubChem CID2919957
Molecular FormulaC16H17ClN4O5S
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC NameN-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H17ClN4O5S/c1-11(22)20-12-2-5-14(6-3-12)27(25,26)19-9-8-18-16-7-4-13(21(23)24)10-15(16)17/h2-7,10,18-19H,8-9H2,1H3,(H,20,22)
InChIKeyHSCXZLBHHZQLGB-UHFFFAOYSA-N
XLogP2.60
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2952108
3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2932668
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(2-chloro-5-nitrophenyl)propanoic acid
CID 42554627
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide
CID 4317028
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
4-[(4-acetamidophenyl)sulfonylamino]butanoate
CID 2385404
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide (CID 2919957) is N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide?
The InChIKey is HSCXZLBHHZQLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O5S/c1-11(22)20-12-2-5-14(6-3-12)27(25,26)19-9-8-18-16-7-4-13(21(23)24)10-15(16)17/h2-7,10,18-19H,8-9H2,1H3,(H,20,22).
What are the key properties of N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide?
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide has a molecular weight of 412.86 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2919957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).