3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C20H21ClF3N3O4S — CID 38838620

IUPAC3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)cc1
InChIInChI=1S/C20H21ClF3N3O4S/c1-14-3-5-16(6-4-14)32(30,31)27-8-2-7-25(9-10-27)18(28)13-26-12-15(20(22,23)24)11-17(21)19(26)29/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyJRAOVJZZROSRRA-UHFFFAOYSA-N
MW491.92 g/mol
LogP2.75
Rot. Bonds4

About 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 38838620) has the molecular formula C20H21ClF3N3O4S and a molecular weight of 491.92 g/mol. Its IUPAC name is 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID38838620
Molecular FormulaC20H21ClF3N3O4S
Molecular Weight491.92 g/mol
Exact Mass491.09
IUPAC Name3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)cc1
InChIInChI=1S/C20H21ClF3N3O4S/c1-14-3-5-16(6-4-14)32(30,31)27-8-2-7-25(9-10-27)18(28)13-26-12-15(20(22,23)24)11-17(21)19(26)29/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyJRAOVJZZROSRRA-UHFFFAOYSA-N
XLogP2.75
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 38838620) is 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)CC2)cc1.
What is the InChIKey of 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is JRAOVJZZROSRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4S/c1-14-3-5-16(6-4-14)32(30,31)27-8-2-7-25(9-10-27)18(28)13-26-12-15(20(22,23)24)11-17(21)19(26)29/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 491.92 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 38838620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).