(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide

C21H24N2O7S — CID 25483977

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H24N2O7S/c1-27-17-7-5-14(12-19(17)28-2)22-21(24)16-4-3-9-23(16)31(25,26)15-6-8-18-20(13-15)30-11-10-29-18/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyNZJMAJNIZVBCJZ-INIZCTEOSA-N
MW448.50 g/mol
LogP2.27
Rot. Bonds6

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 25483977) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID25483977
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H24N2O7S/c1-27-17-7-5-14(12-19(17)28-2)22-21(24)16-4-3-9-23(16)31(25,26)15-6-8-18-20(13-15)30-11-10-29-18/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyNZJMAJNIZVBCJZ-INIZCTEOSA-N
XLogP2.27
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 24620073
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 2440835
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
CID 75412759
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide (CID 25483977) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is NZJMAJNIZVBCJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-27-17-7-5-14(12-19(17)28-2)22-21(24)16-4-3-9-23(16)31(25,26)15-6-8-18-20(13-15)30-11-10-29-18/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25483977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).