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

C22H26N2O6S — CID 43005135

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O6S/c1-23(15-16-6-3-4-8-19(16)28-2)22(25)18-7-5-11-24(18)31(26,27)17-9-10-20-21(14-17)30-13-12-29-20/h3-4,6,8-10,14,18H,5,7,11-13,15H2,1-2H3
InChIKeyKVBLIUGVBWRBOS-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.28
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 43005135) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID43005135
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1ccccc1CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O6S/c1-23(15-16-6-3-4-8-19(16)28-2)22(25)18-7-5-11-24(18)31(26,27)17-9-10-20-21(14-17)30-13-12-29-20/h3-4,6,8-10,14,18H,5,7,11-13,15H2,1-2H3
InChIKeyKVBLIUGVBWRBOS-UHFFFAOYSA-N
XLogP2.28
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
CID 42988130
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
(2S)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 32760834
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 24620073
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 2452733
N-methyl-1-(4-methylphenyl)sulfonyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-2-carboxamide
CID 43017891
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 30838799
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
1-(1,3-benzodioxol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 3214811

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 43005135) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide is COc1ccccc1CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is KVBLIUGVBWRBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-23(15-16-6-3-4-8-19(16)28-2)22(25)18-7-5-11-24(18)31(26,27)17-9-10-20-21(14-17)30-13-12-29-20/h3-4,6,8-10,14,18H,5,7,11-13,15H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 43005135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).