3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C25H31F4N3O4S2 — CID 68929184

IUPAC3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCC(C)C[C@H](C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1C(F)(F)F)c1c(C(N)=O)sc2c1CCC2
InChIInChI=1S/C25H31F4N3O4S2/c1-14(2)12-17(21-16-6-5-7-19(16)37-22(21)23(30)33)24(34)31-10-3-4-11-32-38(35,36)20-9-8-15(26)13-18(20)25(27,28)29/h8-9,13-14,17,32H,3-7,10-12H2,1-2H3,(H2,30,33)(H,31,34)/t17-/m0/s1
InChIKeyJGFMWSNMLJCZRQ-KRWDZBQOSA-N
MW577.67 g/mol
LogP4.50
Rot. Bonds12

About 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 68929184) has the molecular formula C25H31F4N3O4S2 and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID68929184
Molecular FormulaC25H31F4N3O4S2
Molecular Weight577.67 g/mol
Exact Mass577.17
IUPAC Name3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESCC(C)C[C@H](C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1C(F)(F)F)c1c(C(N)=O)sc2c1CCC2
InChIInChI=1S/C25H31F4N3O4S2/c1-14(2)12-17(21-16-6-5-7-19(16)37-22(21)23(30)33)24(34)31-10-3-4-11-32-38(35,36)20-9-8-15(26)13-18(20)25(27,28)29/h8-9,13-14,17,32H,3-7,10-12H2,1-2H3,(H2,30,33)(H,31,34)/t17-/m0/s1
InChIKeyJGFMWSNMLJCZRQ-KRWDZBQOSA-N
XLogP4.50
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide
CID 68928724
N-(1-amino-4-methylpentan-2-yl)-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119983219
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
N-[(2R)-2-(ethylamino)propyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
CID 120664946
4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
CID 11526778
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502540
2-benzyl-N-[(2S)-1-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
CID 11512909
N-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119980813
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
CID 69442024
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2109514
2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]-2-methylpropanoic acid
CID 71246717

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 68929184) is 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is CC(C)C[C@H](C(=O)NCCCCNS(=O)(=O)c1ccc(F)cc1C(F)(F)F)c1c(C(N)=O)sc2c1CCC2.
What is the InChIKey of 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is JGFMWSNMLJCZRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31F4N3O4S2/c1-14(2)12-17(21-16-6-5-7-19(16)37-22(21)23(30)33)24(34)31-10-3-4-11-32-38(35,36)20-9-8-15(26)13-18(20)25(27,28)29/h8-9,13-14,17,32H,3-7,10-12H2,1-2H3,(H2,30,33)(H,31,34)/t17-/m0/s1.
What are the key properties of 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 577.67 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 68929184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).