3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide

C17H21N3O3S — CID 3674642

IUPAC3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc1
InChIInChI=1S/C17H21N3O3S/c1-23-14-6-4-13(5-7-14)19-24(21,22)15-8-9-17(16(18)12-15)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3
InChIKeyQKDMCYVRFMPKIW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.68
Rot. Bonds5

About 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide

3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 3674642) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID3674642
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc1
InChIInChI=1S/C17H21N3O3S/c1-23-14-6-4-13(5-7-14)19-24(21,22)15-8-9-17(16(18)12-15)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3
InChIKeyQKDMCYVRFMPKIW-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-Amino-N-(4-methoxy-phenyl)-2-pyrrolidin-1-yl-benzenesulfonamide
CID 3688660
5-amino-N-(2-methoxyphenyl)-2-(pyrrolidin-1-yl)benzene-1-sulfonamide
CID 3695295
5-amino-2-(diethylamino)-N-(2-methoxyphenyl)benzene-1-sulfonamide
CID 3851493
Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
N-[4-(diethylamino)phenyl]-4-methoxybenzenesulfonamide
CID 841703
3-Amino-N-(4-methoxyphenyl)-4-morpholinobenzenesulfonamide
CID 3292313
3-amino-N-(4-methoxyphenyl)-4-(piperidin-1-yl)benzene-1-sulfonamide
CID 3746718
5-amino-N-(4-methoxyphenyl)-2-(piperidin-1-yl)benzene-1-sulfonamide
CID 3792687
N-(4-ethoxyphenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 2957824
1-[3-[(4-Methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-3-methylthiourea
CID 3656882
2-(carbamoylamino)-N-[5-[(4-methoxyphenyl)sulfamoyl]-2-piperidin-1-ylphenyl]propanamide
CID 4291895
4-Methoxy-N-[3-(4-phenyl-piperazin-1-yl)-1-methyl-propyl]-benzenesulfonamide
CID 42635572

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide (CID 3674642) is 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(N)c2)cc1.
What is the InChIKey of 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is QKDMCYVRFMPKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-14-6-4-13(5-7-14)19-24(21,22)15-8-9-17(16(18)12-15)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3.
What are the key properties of 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide?
3-amino-N-(4-methoxyphenyl)-4-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 3-amino-N-(4-methoxyphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 3674642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).