2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide

C28H21Cl3N2O4S — CID 19073071

IUPAC2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H21Cl3N2O4S/c1-16-15-24(32-28(35)33-27(34)22-5-3-4-6-23(22)30)17(2)25(31)26(16)37-19-9-13-21(14-10-19)38(36)20-11-7-18(29)8-12-20/h3-15H,1-2H3,(H2,32,33,34,35)
InChIKeyQCCIMXKSIHGTSL-UHFFFAOYSA-N
MW587.91 g/mol
LogP8.18
Rot. Bonds6

About 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide

2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide (PubChem CID 19073071) has the molecular formula C28H21Cl3N2O4S and a molecular weight of 587.91 g/mol. Its IUPAC name is 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
PubChem CID19073071
Molecular FormulaC28H21Cl3N2O4S
Molecular Weight587.91 g/mol
Exact Mass586.03
IUPAC Name2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H21Cl3N2O4S/c1-16-15-24(32-28(35)33-27(34)22-5-3-4-6-23(22)30)17(2)25(31)26(16)37-19-9-13-21(14-10-19)38(36)20-11-7-18(29)8-12-20/h3-15H,1-2H3,(H2,32,33,34,35)
InChIKeyQCCIMXKSIHGTSL-UHFFFAOYSA-N
XLogP8.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.91
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19072595
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfonylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073005
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide
CID 19934975
2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
CID 23311666
2-chloro-N-[[4-[4-(4-chlorophenyl)sulfinyl-3,5-dimethylphenoxy]phenyl]carbamoyl]benzamide
CID 67654120
2-chloro-N-[[3-chloro-4-(2,4-dimethylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14626055
2-chloro-N-[[3-chloro-4-(4-cyano-2-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14820748
N-[[4-[(4-amino-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-3-chloro-2,5-dimethylphenyl]carbamoyl]-2-chlorobenzamide
CID 19935020
2-chloro-N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19072639
N-[[3-chloro-4-(4-chloro-2-phenylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2-methoxybenzamide
CID 19072789
N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072643
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide (CID 19073071) is 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide is Cc1cc(NC(=O)NC(=O)c2ccccc2Cl)c(C)c(Cl)c1Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide?
The InChIKey is QCCIMXKSIHGTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N2O4S/c1-16-15-24(32-28(35)33-27(34)22-5-3-4-6-23(22)30)17(2)25(31)26(16)37-19-9-13-21(14-10-19)38(36)20-11-7-18(29)8-12-20/h3-15H,1-2H3,(H2,32,33,34,35).
What are the key properties of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide?
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide has a molecular weight of 587.91 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide is sourced from PubChem (CID 19073071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).