1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea

C28H28N4O3S — CID 71139051

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc(NS(=O)(=O)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H28N4O3S/c1-32(2)25-18-12-21(13-19-25)20-29-28(33)30-23-14-16-24(17-15-23)31-36(34,35)27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-19,31H,20H2,1-2H3,(H2,29,30,33)
InChIKeyUAQYKVAACIQRDU-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.54
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea

1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea (PubChem CID 71139051) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
PubChem CID71139051
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc(NS(=O)(=O)c3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H28N4O3S/c1-32(2)25-18-12-21(13-19-25)20-29-28(33)30-23-14-16-24(17-15-23)31-36(34,35)27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-19,31H,20H2,1-2H3,(H2,29,30,33)
InChIKeyUAQYKVAACIQRDU-UHFFFAOYSA-N
XLogP5.54
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307
1-(2-chloro-4-pyridinyl)-3-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]urea
CID 88907437
tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
CID 149433895
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
1-[(4-fluorophenyl)methyl]-3-(2-phenylphenyl)sulfonylurea
CID 142661395
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41430913
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
CID 160890022
imino-[[(2-methyl-4-pyridinyl)amino]-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methylamino]methylidene]azanium
CID 123878774
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[[3-(dimethylamino)phenyl]methyl]-3-phenylurea
CID 110472246
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea (CID 71139051) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea is CN(C)c1ccc(CNC(=O)Nc2ccc(NS(=O)(=O)c3ccccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
The InChIKey is UAQYKVAACIQRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-32(2)25-18-12-21(13-19-25)20-29-28(33)30-23-14-16-24(17-15-23)31-36(34,35)27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-19,31H,20H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea has a molecular weight of 500.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 71139051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).