1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea

C19H16N4O5S — CID 31075653

IUPAC1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O5S/c24-19(20-14-7-2-1-3-8-14)21-15-9-6-10-16(13-15)22-29(27,28)18-12-5-4-11-17(18)23(25)26/h1-13,22H,(H2,20,21,24)
InChIKeyWQWQXGDUDOPDDS-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.04
Rot. Bonds6

About 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea

1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea (PubChem CID 31075653) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
PubChem CID31075653
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O5S/c24-19(20-14-7-2-1-3-8-14)21-15-9-6-10-16(13-15)22-29(27,28)18-12-5-4-11-17(18)23(25)26/h1-13,22H,(H2,20,21,24)
InChIKeyWQWQXGDUDOPDDS-UHFFFAOYSA-N
XLogP4.04
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[3-[(2-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
CID 4830628
1-[3-[(3-chloro-2-hydroxyphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 138041549
2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3763224
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
CID 53468341
N-cyclopropyl-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 40688024
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
1-phenyl-3-[3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]urea
CID 25348337
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
1-[3-[(4-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622040
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
1-[3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]phenyl]-3-phenylurea
CID 31075764

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea (CID 31075653) is 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea?
The InChIKey is WQWQXGDUDOPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-19(20-14-7-2-1-3-8-14)21-15-9-6-10-16(13-15)22-29(27,28)18-12-5-4-11-17(18)23(25)26/h1-13,22H,(H2,20,21,24).
What are the key properties of 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea?
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea has a molecular weight of 412.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea is sourced from PubChem (CID 31075653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).