N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide

C21H28N2O3S — CID 110414099

IUPACN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2CCC(CNS(=O)(=O)c3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C21H28N2O3S/c1-16(2)18-4-10-21(11-5-18)27(24,25)22-14-17-12-13-23(15-17)19-6-8-20(26-3)9-7-19/h4-11,16-17,22H,12-15H2,1-3H3
InChIKeyKFLVDCRASUGLHX-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.62
Rot. Bonds7

About N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide

N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 110414099) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID110414099
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2CCC(CNS(=O)(=O)c3ccc(C(C)C)cc3)C2)cc1
InChIInChI=1S/C21H28N2O3S/c1-16(2)18-4-10-21(11-5-18)27(24,25)22-14-17-12-13-23(15-17)19-6-8-20(26-3)9-7-19/h4-11,16-17,22H,12-15H2,1-3H3
InChIKeyKFLVDCRASUGLHX-UHFFFAOYSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide 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

4-methoxy-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110413945
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 42267599
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
CID 110640605
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
1-(2-chlorophenyl)-N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640625
N-[(1-acetylpiperidin-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 110736220
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
4-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640330
4-acetyl-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640429
N-[[1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62513515
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[(3R)-1-cycloheptylpiperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 25458978

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide (CID 110414099) is N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide is COc1ccc(N2CCC(CNS(=O)(=O)c3ccc(C(C)C)cc3)C2)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is KFLVDCRASUGLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16(2)18-4-10-21(11-5-18)27(24,25)22-14-17-12-13-23(15-17)19-6-8-20(26-3)9-7-19/h4-11,16-17,22H,12-15H2,1-3H3.
What are the key properties of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 388.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 110414099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).