1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea

C27H24N4O4S — CID 154259297

IUPAC1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NC(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H24N4O4S/c32-26(28-22-15-8-3-9-16-22)29-23-17-10-18-24(19-23)36(34,35)31-27(33)30-25(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-19,25H,(H2,28,29,32)(H2,30,31,33)
InChIKeyZBUIJTVSZPNENJ-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.11
Rot. Bonds7

About 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea

1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea (PubChem CID 154259297) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
PubChem CID154259297
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NC(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H24N4O4S/c32-26(28-22-15-8-3-9-16-22)29-23-17-10-18-24(19-23)36(34,35)31-27(33)30-25(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-19,25H,(H2,28,29,32)(H2,30,31,33)
InChIKeyZBUIJTVSZPNENJ-UHFFFAOYSA-N
XLogP5.11
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
4-(benzhydrylcarbamoylamino)benzenesulfonic acid
CID 108867379
1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
CID 139878364
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
CID 139878379
3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378
1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
CID 9452295
1-[(4-cyclohexylphenyl)-phenylmethyl]-3-(3-methylsulfonylphenyl)urea
CID 141030160
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
1-benzhydryl-3-(4-phenylphenyl)urea
CID 108867015
N-[4-(benzhydrylcarbamoylamino)phenyl]acetamide
CID 108867378

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea?
The IUPAC name of 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea (CID 154259297) is 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea.
What is the SMILES notation for 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea?
The canonical SMILES for 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea is O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)NC(=O)NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea?
The InChIKey is ZBUIJTVSZPNENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c32-26(28-22-15-8-3-9-16-22)29-23-17-10-18-24(19-23)36(34,35)31-27(33)30-25(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-19,25H,(H2,28,29,32)(H2,30,31,33).
What are the key properties of 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea?
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea has a molecular weight of 500.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea is sourced from PubChem (CID 154259297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).