2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide

C28H20Cl3FN2O4S — CID 19934975

IUPAC2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2c(F)cccc2Cl)c(C)c(Cl)c1Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20Cl3FN2O4S/c1-15-14-23(33-28(36)34-27(35)24-21(30)4-3-5-22(24)32)16(2)25(31)26(15)38-18-8-12-20(13-9-18)39(37)19-10-6-17(29)7-11-19/h3-14H,1-2H3,(H2,33,34,35,36)
InChIKeyQSBWTWHAKQHXJD-UHFFFAOYSA-N
MW605.90 g/mol
LogP8.32
Rot. Bonds6

About 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide

2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide (PubChem CID 19934975) has the molecular formula C28H20Cl3FN2O4S and a molecular weight of 605.90 g/mol. Its IUPAC name is 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide
PubChem CID19934975
Molecular FormulaC28H20Cl3FN2O4S
Molecular Weight605.90 g/mol
Exact Mass604.02
IUPAC Name2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide
SMILESCc1cc(NC(=O)NC(=O)c2c(F)cccc2Cl)c(C)c(Cl)c1Oc1ccc(S(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20Cl3FN2O4S/c1-15-14-23(33-28(36)34-27(35)24-21(30)4-3-5-22(24)32)16(2)25(31)26(15)38-18-8-12-20(13-9-18)39(37)19-10-6-17(29)7-11-19/h3-14H,1-2H3,(H2,33,34,35,36)
InChIKeyQSBWTWHAKQHXJD-UHFFFAOYSA-N
XLogP8.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.90
LogP ≤ 58.32
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)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073071
N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072643
N-[[3-chloro-4-(2-chloro-4-fluorophenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626084
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626040
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfonylphenoxy]-2,5-dimethylphenyl]carbamoyl]benzamide
CID 19073005
N-[[4-(4-bromo-2,3-dimethylphenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626021
N-[[4-(4-bromo-2-fluorophenoxy)-3-chloro-2,5-dimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 14626064
2-chloro-N-[[3-chloro-4-[4-(4-chlorobenzoyl)phenoxy]-2,5-dimethylphenyl]carbamothioyl]benzamide
CID 23311666
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenyl]carbamoyl]-2,6-difluorobenzamide
CID 12817125
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide (CID 19934975) is 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide is Cc1cc(NC(=O)NC(=O)c2c(F)cccc2Cl)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]-6-fluorobenzamide?
The InChIKey is QSBWTWHAKQHXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl3FN2O4S/c1-15-14-23(33-28(36)34-27(35)24-21(30)4-3-5-22(24)32)16(2)25(31)26(15)38-18-8-12-20(13-9-18)39(37)19-10-6-17(29)7-11-19/h3-14H,1-2H3,(H2,33,34,35,36).
What are the key properties of 2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide?
2-chloro-N-[[3-chloro-4-[4-(4-chlorophenyl)sulfinylphenoxy]-2,5-dimethylphenyl]carbamoyl]-6-fluorobenzamide has a molecular weight of 605.90 g/mol, XLogP of 8.32, 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]-6-fluorobenzamide is sourced from PubChem (CID 19934975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).