[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

C21H25N3O5S2 — CID 112767510

IUPAC[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2c2cccs2)CC1
InChIInChI=1S/C21H25N3O5S2/c1-15-6-7-17(24(26)27)14-20(15)31(28,29)22-11-8-16(9-12-22)21(25)23-10-2-4-18(23)19-5-3-13-30-19/h3,5-7,13-14,16,18H,2,4,8-12H2,1H3
InChIKeyHCFFQSYARNUJDU-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.73
Rot. Bonds5

About [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (PubChem CID 112767510) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
PubChem CID112767510
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2c2cccs2)CC1
InChIInChI=1S/C21H25N3O5S2/c1-15-6-7-17(24(26)27)14-20(15)31(28,29)22-11-8-16(9-12-22)21(25)23-10-2-4-18(23)19-5-3-13-30-19/h3,5-7,13-14,16,18H,2,4,8-12H2,1H3
InChIKeyHCFFQSYARNUJDU-UHFFFAOYSA-N
XLogP3.73
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876388
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 45281699
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-thiophen-2-ylphenyl)piperidine-4-carboxamide
CID 24568033
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone (CID 112767510) is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2c2cccs2)CC1.
What is the InChIKey of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is HCFFQSYARNUJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-15-6-7-17(24(26)27)14-20(15)31(28,29)22-11-8-16(9-12-22)21(25)23-10-2-4-18(23)19-5-3-13-30-19/h3,5-7,13-14,16,18H,2,4,8-12H2,1H3.
What are the key properties of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone?
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 463.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 112767510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).