4-(benzhydrylcarbamoylamino)benzenesulfonic acid

C20H18N2O4S — CID 108867379

IUPAC4-(benzhydrylcarbamoylamino)benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c23-20(21-17-11-13-18(14-12-17)27(24,25)26)22-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H2,21,22,23)(H,24,25,26)
InChIKeyJHPMZIWSOMUMOQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.84
Rot. Bonds5

About 4-(benzhydrylcarbamoylamino)benzenesulfonic acid

4-(benzhydrylcarbamoylamino)benzenesulfonic acid (PubChem CID 108867379) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-(benzhydrylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(benzhydrylcarbamoylamino)benzenesulfonic acid
PubChem CID108867379
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name4-(benzhydrylcarbamoylamino)benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O4S/c23-20(21-17-11-13-18(14-12-17)27(24,25)26)22-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H2,21,22,23)(H,24,25,26)
InChIKeyJHPMZIWSOMUMOQ-UHFFFAOYSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-(4-phenylphenyl)urea
CID 108867015
N-[4-(benzhydrylcarbamoylamino)phenyl]acetamide
CID 108867378
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
N'-benzhydryl-N-(4-sulfamoylphenyl)oxamide
CID 108507971
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
CID 154259297
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
1-benzhydryl-3-(3,4,5-trihydroxyphenyl)urea
CID 108871724
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974

Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 4-(benzhydrylcarbamoylamino)benzenesulfonic acid (CID 108867379) is 4-(benzhydrylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(benzhydrylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 4-(benzhydrylcarbamoylamino)benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzhydrylcarbamoylamino)benzenesulfonic acid?
The InChIKey is JHPMZIWSOMUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c23-20(21-17-11-13-18(14-12-17)27(24,25)26)22-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H2,21,22,23)(H,24,25,26).
What are the key properties of 4-(benzhydrylcarbamoylamino)benzenesulfonic acid?
4-(benzhydrylcarbamoylamino)benzenesulfonic acid has a molecular weight of 382.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 108867379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).