[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C20H20ClN3O7S — CID 55490112

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN3O7S/c1-11-3-7-15(32(29,30)23-13-4-5-13)10-16(11)20(26)31-12(2)19(25)22-18-8-6-14(24(27)28)9-17(18)21/h3,6-10,12-13,23H,4-5H2,1-2H3,(H,22,25)
InChIKeyMOUTVDAPDQQYRQ-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.18
Rot. Bonds8

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 55490112) has the molecular formula C20H20ClN3O7S and a molecular weight of 481.91 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID55490112
Molecular FormulaC20H20ClN3O7S
Molecular Weight481.91 g/mol
Exact Mass481.07
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H20ClN3O7S/c1-11-3-7-15(32(29,30)23-13-4-5-13)10-16(11)20(26)31-12(2)19(25)22-18-8-6-14(24(27)28)9-17(18)21/h3,6-10,12-13,23H,4-5H2,1-2H3,(H,22,25)
InChIKeyMOUTVDAPDQQYRQ-UHFFFAOYSA-N
XLogP3.18
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46457201
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679283
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 98409622
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 55490112) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is MOUTVDAPDQQYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7S/c1-11-3-7-15(32(29,30)23-13-4-5-13)10-16(11)20(26)31-12(2)19(25)22-18-8-6-14(24(27)28)9-17(18)21/h3,6-10,12-13,23H,4-5H2,1-2H3,(H,22,25).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 481.91 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 55490112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).