1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea

C14H13N5O6S — CID 11164855

IUPAC1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N5O6S/c15-26(24,25)12-7-1-9(2-8-12)13(20)17-18-14(21)16-10-3-5-11(6-4-10)19(22)23/h1-8H,(H,17,20)(H2,15,24,25)(H2,16,18,21)
InChIKeyBBBPDAHGBPKVLX-UHFFFAOYSA-N
MW379.35 g/mol
LogP0.71
Rot. Bonds4

About 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea

1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea (PubChem CID 11164855) has the molecular formula C14H13N5O6S and a molecular weight of 379.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
PubChem CID11164855
Molecular FormulaC14H13N5O6S
Molecular Weight379.35 g/mol
Exact Mass379.06
IUPAC Name1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea
SMILESNS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N5O6S/c15-26(24,25)12-7-1-9(2-8-12)13(20)17-18-14(21)16-10-3-5-11(6-4-10)19(22)23/h1-8H,(H,17,20)(H2,15,24,25)(H2,16,18,21)
InChIKeyBBBPDAHGBPKVLX-UHFFFAOYSA-N
XLogP0.71
TPSA173.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.71
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea (CID 11164855) is 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea is NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
The InChIKey is BBBPDAHGBPKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O6S/c15-26(24,25)12-7-1-9(2-8-12)13(20)17-18-14(21)16-10-3-5-11(6-4-10)19(22)23/h1-8H,(H,17,20)(H2,15,24,25)(H2,16,18,21).
What are the key properties of 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea?
1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea has a molecular weight of 379.35 g/mol, XLogP of 0.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[(4-sulfamoylbenzoyl)amino]urea is sourced from PubChem (CID 11164855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).