4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide

C19H21Cl2N3O6S — CID 16877120

IUPAC4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21Cl2N3O6S/c1-2-30-15-5-8-17(18(13-15)24(26)27)22-19(25)14-3-6-16(7-4-14)31(28,29)23(11-9-20)12-10-21/h3-8,13H,2,9-12H2,1H3,(H,22,25)
InChIKeyVVNZXBSRQUAWJW-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.71
Rot. Bonds11

About 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide

4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide (PubChem CID 16877120) has the molecular formula C19H21Cl2N3O6S and a molecular weight of 490.37 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide
PubChem CID16877120
Molecular FormulaC19H21Cl2N3O6S
Molecular Weight490.37 g/mol
Exact Mass489.05
IUPAC Name4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21Cl2N3O6S/c1-2-30-15-5-8-17(18(13-15)24(26)27)22-19(25)14-3-6-16(7-4-14)31(28,29)23(11-9-20)12-10-21/h3-8,13H,2,9-12H2,1H3,(H,22,25)
InChIKeyVVNZXBSRQUAWJW-UHFFFAOYSA-N
XLogP3.71
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2,5-dichloro-N-(4-ethoxy-2-nitrophenyl)thiophene-3-carboxamide
CID 3143002
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
4-(dimethylsulfamoyl)-N-(2,4-dinitrophenyl)benzamide
CID 3956705
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
3-(4-chlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509397

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide?
The IUPAC name of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide (CID 16877120) is 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide?
The canonical SMILES for 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide?
The InChIKey is VVNZXBSRQUAWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O6S/c1-2-30-15-5-8-17(18(13-15)24(26)27)22-19(25)14-3-6-16(7-4-14)31(28,29)23(11-9-20)12-10-21/h3-8,13H,2,9-12H2,1H3,(H,22,25).
What are the key properties of 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide?
4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide has a molecular weight of 490.37 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide is sourced from PubChem (CID 16877120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).