N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide

C21H23ClN2O5S — CID 42988130

IUPACN-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1Cl)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23ClN2O5S/c1-23(14-15-5-2-3-6-17(15)22)21(25)18-7-4-10-24(18)30(26,27)16-8-9-19-20(13-16)29-12-11-28-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3
InChIKeyOEVRFPOUEDONPN-UHFFFAOYSA-N
MW450.94 g/mol
LogP2.92
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide

N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 42988130) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID42988130
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1Cl)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23ClN2O5S/c1-23(14-15-5-2-3-6-17(15)22)21(25)18-7-4-10-24(18)30(26,27)16-8-9-19-20(13-16)29-12-11-28-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3
InChIKeyOEVRFPOUEDONPN-UHFFFAOYSA-N
XLogP2.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide 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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 43005135
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
N-methyl-1-(4-methylphenyl)sulfonyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-2-carboxamide
CID 43017891
2-[(2-chlorophenyl)methyl-ethylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 55682328
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpiperidine-4-carboxamide
CID 55336042
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylbenzamide
CID 24544336
N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27773929
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide (CID 42988130) is N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccccc1Cl)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is OEVRFPOUEDONPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-23(14-15-5-2-3-6-17(15)22)21(25)18-7-4-10-24(18)30(26,27)16-8-9-19-20(13-16)29-12-11-28-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide?
N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42988130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).