5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide

C17H21N3O3S — CID 3688660

IUPAC5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCCC2)cc1
InChIInChI=1S/C17H21N3O3S/c1-23-15-7-5-14(6-8-15)19-24(21,22)17-12-13(18)4-9-16(17)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3
InChIKeyHJQNOLUBJRHHNZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.68
Rot. Bonds5

About 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide

5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 3688660) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID3688660
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCCC2)cc1
InChIInChI=1S/C17H21N3O3S/c1-23-15-7-5-14(6-8-15)19-24(21,22)17-12-13(18)4-9-16(17)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3
InChIKeyHJQNOLUBJRHHNZ-UHFFFAOYSA-N
XLogP2.68
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide (CID 3688660) is 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(N)ccc2N2CCCC2)cc1.
What is the InChIKey of 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is HJQNOLUBJRHHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-15-7-5-14(6-8-15)19-24(21,22)17-12-13(18)4-9-16(17)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3.
What are the key properties of 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide?
5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 3688660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).