1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine

C18H24N4O4S — CID 2376038

IUPAC1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(C)n1CCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O4S/c1-15-7-8-16(2)21(15)14-11-19-9-12-20(13-10-19)27(25,26)18-6-4-3-5-17(18)22(23)24/h3-8H,9-14H2,1-2H3
InChIKeyFOETXKGBYKTCRA-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 2376038) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID2376038
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESCc1ccc(C)n1CCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O4S/c1-15-7-8-16(2)21(15)14-11-19-9-12-20(13-10-19)27(25,26)18-6-4-3-5-17(18)22(23)24/h3-8H,9-14H2,1-2H3
InChIKeyFOETXKGBYKTCRA-UHFFFAOYSA-N
XLogP2.02
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.02
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-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione
CID 29429231
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 55860399
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 2376038) is 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine is Cc1ccc(C)n1CCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is FOETXKGBYKTCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-15-7-8-16(2)21(15)14-11-19-9-12-20(13-10-19)27(25,26)18-6-4-3-5-17(18)22(23)24/h3-8H,9-14H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 392.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2376038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).