N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H31N3O3S — CID 46778535

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCC1CCCCN1CCCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H31N3O3S/c1-2-17-7-3-4-14-22(17)15-6-13-21-27(25,26)19-11-9-18(10-12-19)23-16-5-8-20(23)24/h9-12,17,21H,2-8,13-16H2,1H3
InChIKeyIHWJLTHAMFANQE-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.75
Rot. Bonds8

About N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 46778535) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID46778535
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCCC1CCCCN1CCCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H31N3O3S/c1-2-17-7-3-4-14-22(17)15-6-13-21-27(25,26)19-11-9-18(10-12-19)23-16-5-8-20(23)24/h9-12,17,21H,2-8,13-16H2,1H3
InChIKeyIHWJLTHAMFANQE-UHFFFAOYSA-N
XLogP2.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 46778535) is N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CCC1CCCCN1CCCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is IHWJLTHAMFANQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-2-17-7-3-4-14-22(17)15-6-13-21-27(25,26)19-11-9-18(10-12-19)23-16-5-8-20(23)24/h9-12,17,21H,2-8,13-16H2,1H3.
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 46778535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).