N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C20H27N3O5S — CID 38011365

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-22(11-8-15-6-7-18(27-2)19(12-15)28-3)20(24)17-13-16(14-21-17)29(25,26)23-9-4-5-10-23/h6-7,12-14,21H,4-5,8-11H2,1-3H3
InChIKeyYPPYPEIQSIJZMK-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.13
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 38011365) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID38011365
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1OC
InChIInChI=1S/C20H27N3O5S/c1-22(11-8-15-6-7-18(27-2)19(12-15)28-3)20(24)17-13-16(14-21-17)29(25,26)23-9-4-5-10-23/h6-7,12-14,21H,4-5,8-11H2,1-3H3
InChIKeyYPPYPEIQSIJZMK-UHFFFAOYSA-N
XLogP2.13
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18120203
N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18119321
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
CID 24817034
N-(1-hydroxypropan-2-yl)-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 115869488
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
CID 17248888
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39996083
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47080839
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 29458992
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 38011365) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is COc1ccc(CCN(C)C(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is YPPYPEIQSIJZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-22(11-8-15-6-7-18(27-2)19(12-15)28-3)20(24)17-13-16(14-21-17)29(25,26)23-9-4-5-10-23/h6-7,12-14,21H,4-5,8-11H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 38011365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).