1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea

C20H15N5O5S — CID 21184794

IUPAC1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H15N5O5S/c21-13-14-10-11-16(18(12-14)24-31(29,30)15-6-2-1-3-7-15)22-20(26)23-17-8-4-5-9-19(17)25(27)28/h1-12,24H,(H2,22,23,26)
InChIKeyVMHOEXGGXBARQS-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea

1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea (PubChem CID 21184794) has the molecular formula C20H15N5O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea
PubChem CID21184794
Molecular FormulaC20H15N5O5S
Molecular Weight437.44 g/mol
Exact Mass437.08
IUPAC Name1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H15N5O5S/c21-13-14-10-11-16(18(12-14)24-31(29,30)15-6-2-1-3-7-15)22-20(26)23-17-8-4-5-9-19(17)25(27)28/h1-12,24H,(H2,22,23,26)
InChIKeyVMHOEXGGXBARQS-UHFFFAOYSA-N
XLogP3.91
TPSA154.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.91
H-Bond Donors ≤ 53
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

1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-methylphenyl)urea
CID 22011348
1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2,3-dichlorophenyl)urea
CID 10367029
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
1-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(2-nitrophenyl)thiourea
CID 25041264
N-(2-cyanophenyl)benzenesulfonamide
CID 736007
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
N-(4-cyano-2-nitrophenyl)-2-fluorobenzamide
CID 78965091

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea (CID 21184794) is 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea is N#Cc1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea?
The InChIKey is VMHOEXGGXBARQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O5S/c21-13-14-10-11-16(18(12-14)24-31(29,30)15-6-2-1-3-7-15)22-20(26)23-17-8-4-5-9-19(17)25(27)28/h1-12,24H,(H2,22,23,26).
What are the key properties of 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea?
1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea has a molecular weight of 437.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)-4-cyanophenyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 21184794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).