1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate

C26H23Cl2N3O3S — CID 162310749

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
SMILESO.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21Cl2N3O2S.H2O/c27-23-15-10-18(16-24(23)28)17-29-26(32)30-20-11-13-21(14-12-20)31-34(33)25-9-5-4-8-22(25)19-6-2-1-3-7-19;/h1-16,31H,17H2,(H2,29,30,32);1H2
InChIKeyICJAXXUBWBWHOI-UHFFFAOYSA-N
MW528.46 g/mol
LogP6.29
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate (PubChem CID 162310749) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
PubChem CID162310749
Molecular FormulaC26H23Cl2N3O3S
Molecular Weight528.46 g/mol
Exact Mass527.08
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
SMILESO.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21Cl2N3O2S.H2O/c27-23-15-10-18(16-24(23)28)17-29-26(32)30-20-11-13-21(14-12-20)31-34(33)25-9-5-4-8-22(25)19-6-2-1-3-7-19;/h1-16,31H,17H2,(H2,29,30,32);1H2
InChIKeyICJAXXUBWBWHOI-UHFFFAOYSA-N
XLogP6.29
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid
CID 118568165
N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 158481589
1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 118568239
1-[(3-chloro-4-methylphenyl)methyl]-3-(4-phenylphenyl)urea
CID 23987254
1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907312
1-(3,4-dichlorophenyl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 63312064
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307
1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123573415
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123234862
1-(2-chloro-4-pyridinyl)-3-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]urea
CID 88907437
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 88907391
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate (CID 162310749) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate is O.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate?
The InChIKey is ICJAXXUBWBWHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S.H2O/c27-23-15-10-18(16-24(23)28)17-29-26(32)30-20-11-13-21(14-12-20)31-34(33)25-9-5-4-8-22(25)19-6-2-1-3-7-19;/h1-16,31H,17H2,(H2,29,30,32);1H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate?
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate has a molecular weight of 528.46 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate is sourced from PubChem (CID 162310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).