4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C19H22F3N3O3S2 — CID 55353830

IUPAC4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C19H22F3N3O3S2/c20-19(21,22)13-23-18(26)14-5-7-15(8-6-14)30(27,28)24-12-16(17-4-3-11-29-17)25-9-1-2-10-25/h3-8,11,16,24H,1-2,9-10,12-13H2,(H,23,26)
InChIKeyNBZUFTBOPWFLRU-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.16
Rot. Bonds8

About 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55353830) has the molecular formula C19H22F3N3O3S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55353830
Molecular FormulaC19H22F3N3O3S2
Molecular Weight461.53 g/mol
Exact Mass461.11
IUPAC Name4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C19H22F3N3O3S2/c20-19(21,22)13-23-18(26)14-5-7-15(8-6-14)30(27,28)24-12-16(17-4-3-11-29-17)25-9-1-2-10-25/h3-8,11,16,24H,1-2,9-10,12-13H2,(H,23,26)
InChIKeyNBZUFTBOPWFLRU-UHFFFAOYSA-N
XLogP3.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55352591
4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide
CID 55434495
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid
CID 129415210
2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 129414253
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 55353830) is 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1.
What is the InChIKey of 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NBZUFTBOPWFLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S2/c20-19(21,22)13-23-18(26)14-5-7-15(8-6-14)30(27,28)24-12-16(17-4-3-11-29-17)25-9-1-2-10-25/h3-8,11,16,24H,1-2,9-10,12-13H2,(H,23,26).
What are the key properties of 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 461.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55353830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).