N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O5S — CID 95091650

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C22H28N2O5S/c1-28-20-12-7-17(16-21(20)29-2)6-5-13-23-22(25)18-8-10-19(11-9-18)30(26,27)24-14-3-4-15-24/h7-12,16H,3-6,13-15H2,1-2H3,(H,23,25)
InChIKeySJXGXCPEIJLNLX-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.85
Rot. Bonds9

About N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 95091650) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID95091650
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC
InChIInChI=1S/C22H28N2O5S/c1-28-20-12-7-17(16-21(20)29-2)6-5-13-23-22(25)18-8-10-19(11-9-18)30(26,27)24-14-3-4-15-24/h7-12,16H,3-6,13-15H2,1-2H3,(H,23,25)
InChIKeySJXGXCPEIJLNLX-UHFFFAOYSA-N
XLogP2.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 92676922
1-(4-chlorophenyl)sulfonyl-N-[3-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 133189543
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55632582
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 95091650) is N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(CCCNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SJXGXCPEIJLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-28-20-12-7-17(16-21(20)29-2)6-5-13-23-22(25)18-8-10-19(11-9-18)30(26,27)24-14-3-4-15-24/h7-12,16H,3-6,13-15H2,1-2H3,(H,23,25).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 432.54 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 95091650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).