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

C26H29FN2O4S2 — CID 3621995

IUPACN-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-4-18(2)29(35(31,32)22-11-7-20(27)8-12-22)17-25(30)28-15-13-24-23(14-16-34-24)26(28)19-5-9-21(33-3)10-6-19/h5-12,14,16,18,26H,4,13,15,17H2,1-3H3
InChIKeyUBWFIJLIDDRNAS-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.86
Rot. Bonds8

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

N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 3621995) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID3621995
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC NameN-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-4-18(2)29(35(31,32)22-11-7-20(27)8-12-22)17-25(30)28-15-13-24-23(14-16-34-24)26(28)19-5-9-21(33-3)10-6-19/h5-12,14,16,18,26H,4,13,15,17H2,1-3H3
InChIKeyUBWFIJLIDDRNAS-UHFFFAOYSA-N
XLogP4.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 3621995) is N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is UBWFIJLIDDRNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-4-18(2)29(35(31,32)22-11-7-20(27)8-12-22)17-25(30)28-15-13-24-23(14-16-34-24)26(28)19-5-9-21(33-3)10-6-19/h5-12,14,16,18,26H,4,13,15,17H2,1-3H3.
What are the key properties of N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 516.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 3621995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).