(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone

C26H22ClF3N2O6S — CID 133083036

IUPAC(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone
SMILESCOc1cc(N[C@H](C(=O)c2c[nH]c3ccc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3/t24-/m0/s1
InChIKeyQNOPDDHSGQQLCV-DEOSSOPVSA-N
MW582.98 g/mol
LogP6.18
Rot. Bonds9

About (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone

(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone (PubChem CID 133083036) has the molecular formula C26H22ClF3N2O6S and a molecular weight of 582.98 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone
PubChem CID133083036
Molecular FormulaC26H22ClF3N2O6S
Molecular Weight582.98 g/mol
Exact Mass582.08
IUPAC Name(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone
SMILESCOc1cc(N[C@H](C(=O)c2c[nH]c3ccc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3/t24-/m0/s1
InChIKeyQNOPDDHSGQQLCV-DEOSSOPVSA-N
XLogP6.18
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.98
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone?
The IUPAC name of (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone (CID 133083036) is (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone is COc1cc(N[C@H](C(=O)c2c[nH]c3ccc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone?
The InChIKey is QNOPDDHSGQQLCV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22ClF3N2O6S/c1-36-17-9-15(10-18(11-17)39(3,34)35)32-24(19-6-4-14(27)8-23(19)37-2)25(33)21-13-31-22-7-5-16(12-20(21)22)38-26(28,29)30/h4-13,24,31-32H,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone?
(2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone has a molecular weight of 582.98 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-methoxyphenyl)-2-(3-methoxy-5-methylsulfonylanilino)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]ethanone is sourced from PubChem (CID 133083036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).