N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

C21H28N2O4S3 — CID 645530

IUPACN-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C21H28N2O4S3/c1-2-17-6-3-4-14-22(17)29(24,25)20-10-12-21(13-11-20)30(26,27)23(18-8-9-18)16-19-7-5-15-28-19/h5,7,10-13,15,17-18H,2-4,6,8-9,14,16H2,1H3
InChIKeyGXQLGINPZALWGA-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.05
Rot. Bonds8

About N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 645530) has the molecular formula C21H28N2O4S3 and a molecular weight of 468.67 g/mol. Its IUPAC name is N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID645530
Molecular FormulaC21H28N2O4S3
Molecular Weight468.67 g/mol
Exact Mass468.12
IUPAC NameN-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C21H28N2O4S3/c1-2-17-6-3-4-14-22(17)29(24,25)20-10-12-21(13-11-20)30(26,27)23(18-8-9-18)16-19-7-5-15-28-19/h5,7,10-13,15,17-18H,2-4,6,8-9,14,16H2,1H3
InChIKeyGXQLGINPZALWGA-UHFFFAOYSA-N
XLogP4.05
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Phenylsulfonyl)-2-(2-thienyl)pyrrolidine
CID 2805670
4-fluoro-N-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 3242269
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 6710502
N-benzyl-N-propan-2-ylthiophene-2-sulfonamide
CID 2813900
US10807974, Example 34
CID 130345119
3-(Piperidine-1-sulfonyl)-N-thiophen-2-ylmethyl-benzenesulfonamide
CID 646351
Benzene-1,4-disulfonic acid 1-dimethylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 1168553
Benzene-1,4-disulfonic acid 1-diethylamide 4-[(thiophen-2-ylmethyl)-amide]
CID 1174581
4-(3-Methyl-piperidine-1-sulfonyl)-N-(1-thiophen-2-yl-ethyl)-benzenesulfonamide
CID 3226730
N-(1-(4-methylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)benzenesulfonamide
CID 3240790
N-(1-(4-ethylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)-4-fluorobenzenesulfonamide
CID 5310550
4-N-cyclohexyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1429122

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 645530) is N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is GXQLGINPZALWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S3/c1-2-17-6-3-4-14-22(17)29(24,25)20-10-12-21(13-11-20)30(26,27)23(18-8-9-18)16-19-7-5-15-28-19/h5,7,10-13,15,17-18H,2-4,6,8-9,14,16H2,1H3.
What are the key properties of N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 468.67 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 645530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).