[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate

C26H19ClN2O5S — CID 134107386

IUPAC[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1ccc(OS(=O)(=O)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C26H19ClN2O5S/c27-23-14-8-7-13-21(23)25(30)29-26(31)28-19-15-16-24(22(17-19)18-9-3-1-4-10-18)34-35(32,33)20-11-5-2-6-12-20/h1-17H,(H2,28,29,30,31)
InChIKeyWCYRXBLFAVFJQP-UHFFFAOYSA-N
MW506.97 g/mol
LogP5.74
Rot. Bonds6

About [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate

[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate (PubChem CID 134107386) has the molecular formula C26H19ClN2O5S and a molecular weight of 506.97 g/mol. Its IUPAC name is [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate
PubChem CID134107386
Molecular FormulaC26H19ClN2O5S
Molecular Weight506.97 g/mol
Exact Mass506.07
IUPAC Name[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1ccc(OS(=O)(=O)c2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C26H19ClN2O5S/c27-23-14-8-7-13-21(23)25(30)29-26(31)28-19-15-16-24(22(17-19)18-9-3-1-4-10-18)34-35(32,33)20-11-5-2-6-12-20/h1-17H,(H2,28,29,30,31)
InChIKeyWCYRXBLFAVFJQP-UHFFFAOYSA-N
XLogP5.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3-chloro-4-phenylphenyl)carbamoyl]benzamide
CID 134092649
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
2-chloro-N-[[3-(difluoromethoxy)-4-[4-(difluoromethoxy)phenyl]phenyl]carbamoyl]benzamide
CID 134087446
2-chloro-N-[[4-(4-cyanophenyl)-3-methoxyphenyl]carbamoyl]benzamide
CID 134097756
[4-[[4-(benzenesulfonyloxy)-3-tert-butylphenyl]carbamoylamino]-2-tert-butylphenyl] benzenesulfonate
CID 142536499
2-chloro-N-[[3-chloro-4-(phenoxymethyl)phenyl]carbamoyl]benzamide
CID 70576608
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862
2-chloro-N-[(3-ethoxy-4-phenylphenyl)carbamothioyl]benzamide
CID 134110313
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978
2-methoxy-N-[(4-phenyl-3-propan-2-ylphenyl)carbamoyl]benzamide
CID 70689618

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate?
The IUPAC name of [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate (CID 134107386) is [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate?
The canonical SMILES for [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate is O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OS(=O)(=O)c2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate?
The InChIKey is WCYRXBLFAVFJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5S/c27-23-14-8-7-13-21(23)25(30)29-26(31)28-19-15-16-24(22(17-19)18-9-3-1-4-10-18)34-35(32,33)20-11-5-2-6-12-20/h1-17H,(H2,28,29,30,31).
What are the key properties of [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate?
[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate has a molecular weight of 506.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate is sourced from PubChem (CID 134107386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).