4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide

C16H21N3O4S3 — CID 55434495

IUPAC4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C16H21N3O4S3/c17-25(20,21)13-5-7-14(8-6-13)26(22,23)18-12-15(16-4-3-11-24-16)19-9-1-2-10-19/h3-8,11,15,18H,1-2,9-10,12H2,(H2,17,20,21)
InChIKeyZBOMGUDBGBRLLP-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.51
Rot. Bonds7

About 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide

4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide (PubChem CID 55434495) has the molecular formula C16H21N3O4S3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide
PubChem CID55434495
Molecular FormulaC16H21N3O4S3
Molecular Weight415.56 g/mol
Exact Mass415.07
IUPAC Name4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C16H21N3O4S3/c17-25(20,21)13-5-7-14(8-6-13)26(22,23)18-12-15(16-4-3-11-24-16)19-9-1-2-10-19/h3-8,11,15,18H,1-2,9-10,12H2,(H2,17,20,21)
InChIKeyZBOMGUDBGBRLLP-UHFFFAOYSA-N
XLogP1.51
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
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
4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55353830
2-fluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786892
N-[[2-(azepan-1-yl)-2-thiophen-2-ylethyl]sulfamoyl]cyclopentanamine
CID 110622492
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861
N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 38258725
N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 38258721
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 45003189
N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-sulfamoylpropanamide
CID 138005791
3-chloro-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 30835865

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide (CID 55434495) is 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1.
What is the InChIKey of 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide?
The InChIKey is ZBOMGUDBGBRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S3/c17-25(20,21)13-5-7-14(8-6-13)26(22,23)18-12-15(16-4-3-11-24-16)19-9-1-2-10-19/h3-8,11,15,18H,1-2,9-10,12H2,(H2,17,20,21).
What are the key properties of 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide?
4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide has a molecular weight of 415.56 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 55434495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).