1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate

C27H26ClF3NO3S- — CID 155299034

IUPAC1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
SMILESCC(C)Cc1ccc(-c2ccc(NC(=O)Cc3ccc(C(C)S(=O)[O-])cc3)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3NO3S/c1-16(2)12-19-6-10-22(24(13-19)27(29,30)31)23-11-9-21(15-25(23)28)32-26(33)14-18-4-7-20(8-5-18)17(3)36(34)35/h4-11,13,15-17H,12,14H2,1-3H3,(H,32,33)(H,34,35)/p-1
InChIKeyLKZWJQDVYVSSIT-UHFFFAOYSA-M
MW537.02 g/mol
LogP7.35
Rot. Bonds8

About 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate

1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate (PubChem CID 155299034) has the molecular formula C27H26ClF3NO3S- and a molecular weight of 537.02 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate.

Molecular Properties

Compound Name1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
PubChem CID155299034
Molecular FormulaC27H26ClF3NO3S-
Molecular Weight537.02 g/mol
Exact Mass536.13
IUPAC Name1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
SMILESCC(C)Cc1ccc(-c2ccc(NC(=O)Cc3ccc(C(C)S(=O)[O-])cc3)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3NO3S/c1-16(2)12-19-6-10-22(24(13-19)27(29,30)31)23-11-9-21(15-25(23)28)32-26(33)14-18-4-7-20(8-5-18)17(3)36(34)35/h4-11,13,15-17H,12,14H2,1-3H3,(H,32,33)(H,34,35)/p-1
InChIKeyLKZWJQDVYVSSIT-UHFFFAOYSA-M
XLogP7.35
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71286169
1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
CID 135262192
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082
1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 138621339
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-(trifluoromethyl)anilino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 170275932
2-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 14879850
1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 138621318
N-(4-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4848940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
The IUPAC name of 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate (CID 155299034) is 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate.
What is the SMILES notation for 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
The canonical SMILES for 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate is CC(C)Cc1ccc(-c2ccc(NC(=O)Cc3ccc(C(C)S(=O)[O-])cc3)cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
The InChIKey is LKZWJQDVYVSSIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27ClF3NO3S/c1-16(2)12-19-6-10-22(24(13-19)27(29,30)31)23-11-9-21(15-25(23)28)32-26(33)14-18-4-7-20(8-5-18)17(3)36(34)35/h4-11,13,15-17H,12,14H2,1-3H3,(H,32,33)(H,34,35)/p-1.
What are the key properties of 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?
1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate has a molecular weight of 537.02 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate is sourced from PubChem (CID 155299034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).