N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

C27H25Cl2F3N2O4S2 — CID 3453865

IUPACN-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN(CC1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H25Cl2F3N2O4S2/c28-18-6-7-21(23(29)14-18)26-22-9-12-39-24(22)8-10-34(26)25(35)16-33(15-19-4-2-11-38-19)40(36,37)20-5-1-3-17(13-20)27(30,31)32/h1,3,5-7,9,12-14,19,26H,2,4,8,10-11,15-16H2
InChIKeyPIPLTNOGHOXCDB-UHFFFAOYSA-N
MW633.54 g/mol
LogP6.42
Rot. Bonds7

About N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3453865) has the molecular formula C27H25Cl2F3N2O4S2 and a molecular weight of 633.54 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3453865
Molecular FormulaC27H25Cl2F3N2O4S2
Molecular Weight633.54 g/mol
Exact Mass632.06
IUPAC NameN-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN(CC1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H25Cl2F3N2O4S2/c28-18-6-7-21(23(29)14-18)26-22-9-12-39-24(22)8-10-34(26)25(35)16-33(15-19-4-2-11-38-19)40(36,37)20-5-1-3-17(13-20)27(30,31)32/h1,3,5-7,9,12-14,19,26H,2,4,8,10-11,15-16H2
InChIKeyPIPLTNOGHOXCDB-UHFFFAOYSA-N
XLogP6.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 3453865) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is O=C(CN(CC1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PIPLTNOGHOXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O4S2/c28-18-6-7-21(23(29)14-18)26-22-9-12-39-24(22)8-10-34(26)25(35)16-33(15-19-4-2-11-38-19)40(36,37)20-5-1-3-17(13-20)27(30,31)32/h1,3,5-7,9,12-14,19,26H,2,4,8,10-11,15-16H2.
What are the key properties of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 633.54 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3453865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).