N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H28N2O4S — CID 100682822

IUPACN-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-16-6-9-20(14-17(16)2)28-15-18(3)23-22(25)19-7-10-21(11-8-19)29(26,27)24-12-4-5-13-24/h6-11,14,18H,4-5,12-13,15H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyFUVCLYJMTVDHDJ-SFHVURJKSA-N
MW416.54 g/mol
LogP3.29
Rot. Bonds7

About N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 100682822) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID100682822
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(OC[C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-16-6-9-20(14-17(16)2)28-15-18(3)23-22(25)19-7-10-21(11-8-19)29(26,27)24-12-4-5-13-24/h6-11,14,18H,4-5,12-13,15H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyFUVCLYJMTVDHDJ-SFHVURJKSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide 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

1-(benzenesulfonyl)-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167070
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94623525
2-methyl-N-[1-(2-methylphenoxy)propan-2-yl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 132665015
(3R)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 95880412
2-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969062
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9477031
(3R)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100666449
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]benzamide
CID 133161598
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 100682822) is N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(OC[C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C.
What is the InChIKey of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FUVCLYJMTVDHDJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-6-9-20(14-17(16)2)28-15-18(3)23-22(25)19-7-10-21(11-8-19)29(26,27)24-12-4-5-13-24/h6-11,14,18H,4-5,12-13,15H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100682822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).