3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide

C16H25ClN4O3S2 — CID 53194172

IUPAC3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCCC1(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C16H25ClN4O3S2/c1-3-16(6-7-19(12-16)15(22)18-2)20-8-10-21(11-9-20)26(23,24)14-5-4-13(17)25-14/h4-5H,3,6-12H2,1-2H3,(H,18,22)
InChIKeyNRZJKBVGVJFJCC-UHFFFAOYSA-N
MW420.99 g/mol
LogP1.90
Rot. Bonds4

About 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide

3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide (PubChem CID 53194172) has the molecular formula C16H25ClN4O3S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
PubChem CID53194172
Molecular FormulaC16H25ClN4O3S2
Molecular Weight420.99 g/mol
Exact Mass420.11
IUPAC Name3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide
SMILESCCC1(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C16H25ClN4O3S2/c1-3-16(6-7-19(12-16)15(22)18-2)20-8-10-21(11-9-20)26(23,24)14-5-4-13(17)25-14/h4-5H,3,6-12H2,1-2H3,(H,18,22)
InChIKeyNRZJKBVGVJFJCC-UHFFFAOYSA-N
XLogP1.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-ethyl-N-methyl-3-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]pyrrolidine-1-carboxamide
CID 95112229
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 2971243
(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9304383
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
1-(5-chlorothiophen-2-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123700
1-[(3R)-3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]propan-1-one
CID 95112181
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]pentanenitrile
CID 63340834
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805258
1-[(3S)-3-[4-(4-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3-ethylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 95112195
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27768598
[4-(aminomethyl)phenyl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 119268885
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-cyclopentylethanone
CID 7972513

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide (CID 53194172) is 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide is CCC1(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN(C(=O)NC)C1.
What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
The InChIKey is NRZJKBVGVJFJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O3S2/c1-3-16(6-7-19(12-16)15(22)18-2)20-8-10-21(11-9-20)26(23,24)14-5-4-13(17)25-14/h4-5H,3,6-12H2,1-2H3,(H,18,22).
What are the key properties of 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide?
3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide has a molecular weight of 420.99 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-ethyl-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 53194172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).