N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide

C20H23F3N2O4S2 — CID 3305353

IUPACN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C20H23F3N2O4S2/c1-14-8-11-30-18(14)19(26)24-16-12-15(6-7-17(16)29-13-20(21,22)23)31(27,28)25-9-4-2-3-5-10-25/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,24,26)
InChIKeyZKSHTTAPTDZFDK-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.81
Rot. Bonds6

About N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide

N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 3305353) has the molecular formula C20H23F3N2O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID3305353
Molecular FormulaC20H23F3N2O4S2
Molecular Weight476.54 g/mol
Exact Mass476.11
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F
InChIInChI=1S/C20H23F3N2O4S2/c1-14-8-11-30-18(14)19(26)24-16-12-15(6-7-17(16)29-13-20(21,22)23)31(27,28)25-9-4-2-3-5-10-25/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,24,26)
InChIKeyZKSHTTAPTDZFDK-UHFFFAOYSA-N
XLogP4.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 4800649
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
CID 43037505
3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 25498374
7-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 28539636
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 43030392
2-ethoxy-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 4880424
N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
N-[1-oxo-1-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-yl]furan-2-carboxamide
CID 4885012
(E)-3-(furan-2-yl)-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 6215401

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide (CID 3305353) is N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is ZKSHTTAPTDZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4S2/c1-14-8-11-30-18(14)19(26)24-16-12-15(6-7-17(16)29-13-20(21,22)23)31(27,28)25-9-4-2-3-5-10-25/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,24,26).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide?
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 3305353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).