1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea

C26H21Cl2N3O3S — CID 71140307

IUPAC1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21Cl2N3O3S/c27-20-14-18(15-21(28)16-20)17-29-26(32)30-22-10-12-23(13-11-22)31-35(33,34)25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-16,31H,17H2,(H2,29,30,32)
InChIKeyNJRLVFVMSBPVID-UHFFFAOYSA-N
MW526.45 g/mol
LogP6.78
Rot. Bonds7

About 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea

1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea (PubChem CID 71140307) has the molecular formula C26H21Cl2N3O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
PubChem CID71140307
Molecular FormulaC26H21Cl2N3O3S
Molecular Weight526.45 g/mol
Exact Mass525.07
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21Cl2N3O3S/c27-20-14-18(15-21(28)16-20)17-29-26(32)30-22-10-12-23(13-11-22)31-35(33,34)25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-16,31H,17H2,(H2,29,30,32)
InChIKeyNJRLVFVMSBPVID-UHFFFAOYSA-N
XLogP6.78
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-pyridinyl)-3-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]urea
CID 88907437
1-[[4-(dimethylamino)phenyl]methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71139051
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123234862
tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
CID 149433895
N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide
CID 160887319
1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123573415
1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
CID 160890022
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
CID 162310749
3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea (CID 71140307) is 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea is O=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
The InChIKey is NJRLVFVMSBPVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S/c27-20-14-18(15-21(28)16-20)17-29-26(32)30-22-10-12-23(13-11-22)31-35(33,34)25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-16,31H,17H2,(H2,29,30,32).
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea?
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea has a molecular weight of 526.45 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea is sourced from PubChem (CID 71140307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).