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

C27H29F3N2O4S2 — CID 3907823

IUPACN-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N2O4S2/c1-3-4-14-31(38(34,35)22-7-5-6-20(17-22)27(28,29)30)18-25(33)32-15-12-24-23(13-16-37-24)26(32)19-8-10-21(36-2)11-9-19/h5-11,13,16-17,26H,3-4,12,14-15,18H2,1-2H3
InChIKeyURPNOMOJWFWKKW-UHFFFAOYSA-N
MW566.67 g/mol
LogP5.74
Rot. Bonds9

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

N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3907823) has the molecular formula C27H29F3N2O4S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3907823
Molecular FormulaC27H29F3N2O4S2
Molecular Weight566.67 g/mol
Exact Mass566.15
IUPAC NameN-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H29F3N2O4S2/c1-3-4-14-31(38(34,35)22-7-5-6-20(17-22)27(28,29)30)18-25(33)32-15-12-24-23(13-16-37-24)26(32)19-8-10-21(36-2)11-9-19/h5-11,13,16-17,26H,3-4,12,14-15,18H2,1-2H3
InChIKeyURPNOMOJWFWKKW-UHFFFAOYSA-N
XLogP5.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 3907823) is N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is CCCCN(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is URPNOMOJWFWKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4S2/c1-3-4-14-31(38(34,35)22-7-5-6-20(17-22)27(28,29)30)18-25(33)32-15-12-24-23(13-16-37-24)26(32)19-8-10-21(36-2)11-9-19/h5-11,13,16-17,26H,3-4,12,14-15,18H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 566.67 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3907823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).