5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole

C17H25NO2S — CID 10662539

IUPAC5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole
SMILESCCCCCCC(C1=NCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-2-3-4-8-13-17(16-12-9-14-18-16)21(19,20)15-10-6-5-7-11-15/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3
InChIKeyCNHRRDCQWTWSAB-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.03
Rot. Bonds8

About 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole

5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole (PubChem CID 10662539) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole
PubChem CID10662539
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole
SMILESCCCCCCC(C1=NCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-2-3-4-8-13-17(16-12-9-14-18-16)21(19,20)15-10-6-5-7-11-15/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3
InChIKeyCNHRRDCQWTWSAB-UHFFFAOYSA-N
XLogP4.03
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
CID 87974912
CID 87974912
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
2-decyloctadecyl benzenesulfonate
CID 174791490
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
CID 158715542
CID 158715542
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
3-methylnonadecyl benzenesulfonate
CID 54191758
benzenesulfonic acid;nonane
CID 158294552

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole (CID 10662539) is 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole is CCCCCCC(C1=NCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is CNHRRDCQWTWSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-3-4-8-13-17(16-12-9-14-18-16)21(19,20)15-10-6-5-7-11-15/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole?
5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 307.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)heptyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 10662539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).