2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide

C28H22Cl2N2O4S — CID 67654120

IUPAC2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide
SMILESCc1cc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc(C)c1S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2N2O4S/c1-17-15-22(16-18(2)26(17)37(35)23-13-7-19(29)8-14-23)36-21-11-9-20(10-12-21)31-28(34)32-27(33)24-5-3-4-6-25(24)30/h3-16H,1-2H3,(H2,31,32,33,34)
InChIKeyWBMSIELFFLEUSV-UHFFFAOYSA-N
MW553.47 g/mol
LogP7.53
Rot. Bonds6

About 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide

2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide (PubChem CID 67654120) has the molecular formula C28H22Cl2N2O4S and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide
PubChem CID67654120
Molecular FormulaC28H22Cl2N2O4S
Molecular Weight553.47 g/mol
Exact Mass552.07
IUPAC Name2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide
SMILESCc1cc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc(C)c1S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2N2O4S/c1-17-15-22(16-18(2)26(17)37(35)23-13-7-19(29)8-14-23)36-21-11-9-20(10-12-21)31-28(34)32-27(33)24-5-3-4-6-25(24)30/h3-16H,1-2H3,(H2,31,32,33,34)
InChIKeyWBMSIELFFLEUSV-UHFFFAOYSA-N
XLogP7.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073071
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
2,6-dichloro-N-[[4-[4-(4-chlorophenyl)sulfonyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide
CID 67654433
N-[[4-[1-(4-chlorophenoxy)ethyl]phenyl]carbamoyl]-2-methylbenzamide
CID 70575711
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfonylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073005
2,6-dichloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19072595
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
2-chloro-N-[[4-[(4-methylphenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524462
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide
CID 19934975
N'-(2-chlorobenzoyl)-N-(4-chlorophenyl)oxamide
CID 2726843
2-chloro-N-[(2S)-1-[4-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]benzamide
CID 7613421
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide (CID 67654120) is 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide is Cc1cc(Oc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)cc(C)c1S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide?
The InChIKey is WBMSIELFFLEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O4S/c1-17-15-22(16-18(2)26(17)37(35)23-13-7-19(29)8-14-23)36-21-11-9-20(10-12-21)31-28(34)32-27(33)24-5-3-4-6-25(24)30/h3-16H,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide?
2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide has a molecular weight of 553.47 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 67654120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).