1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea

C17H20ClN5O5S — CID 3902197

IUPAC1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=O)NCCCl)c(C)c1
InChIInChI=1S/C17H20ClN5O5S/c1-11-3-5-14(12(2)9-11)22-29(27,28)16-10-13(23(25)26)4-6-15(16)20-21-17(24)19-8-7-18/h3-6,9-10,20,22H,7-8H2,1-2H3,(H2,19,21,24)
InChIKeyAICMSLWZIFNRAC-UHFFFAOYSA-N
MW441.90 g/mol
LogP2.88
Rot. Bonds8

About 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea

1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea (PubChem CID 3902197) has the molecular formula C17H20ClN5O5S and a molecular weight of 441.90 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea
PubChem CID3902197
Molecular FormulaC17H20ClN5O5S
Molecular Weight441.90 g/mol
Exact Mass441.09
IUPAC Name1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=O)NCCCl)c(C)c1
InChIInChI=1S/C17H20ClN5O5S/c1-11-3-5-14(12(2)9-11)22-29(27,28)16-10-13(23(25)26)4-6-15(16)20-21-17(24)19-8-7-18/h3-6,9-10,20,22H,7-8H2,1-2H3,(H2,19,21,24)
InChIKeyAICMSLWZIFNRAC-UHFFFAOYSA-N
XLogP2.88
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.88
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea (CID 3902197) is 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=O)NCCCl)c(C)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea?
The InChIKey is AICMSLWZIFNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O5S/c1-11-3-5-14(12(2)9-11)22-29(27,28)16-10-13(23(25)26)4-6-15(16)20-21-17(24)19-8-7-18/h3-6,9-10,20,22H,7-8H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea?
1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea has a molecular weight of 441.90 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea is sourced from PubChem (CID 3902197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).