N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

C20H27N3O6S — CID 22519058

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1OC
InChIInChI=1S/C20H27N3O6S/c1-22-14-16(30(25,26)23-8-10-29-11-9-23)13-17(22)20(24)21-7-6-15-4-5-18(27-2)19(12-15)28-3/h4-5,12-14H,6-11H2,1-3H3,(H,21,24)
InChIKeyDFZZWZVBWLCDRW-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.04
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide (PubChem CID 22519058) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
PubChem CID22519058
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1OC
InChIInChI=1S/C20H27N3O6S/c1-22-14-16(30(25,26)23-8-10-29-11-9-23)13-17(22)20(24)21-7-6-15-4-5-18(27-2)19(12-15)28-3/h4-5,12-14H,6-11H2,1-3H3,(H,21,24)
InChIKeyDFZZWZVBWLCDRW-UHFFFAOYSA-N
XLogP1.04
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[2-(4-methylphenyl)ethyl]-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519090
1-methyl-4-morpholin-4-ylsulfonyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 22519089
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
N-(2-aminoethyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 28818964
N-butyl-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17411212
(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572627
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 6617043
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 9402832
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2478492
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 30146034
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone
CID 24548101

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide (CID 22519058) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide is COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is DFZZWZVBWLCDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-22-14-16(30(25,26)23-8-10-29-11-9-23)13-17(22)20(24)21-7-6-15-4-5-18(27-2)19(12-15)28-3/h4-5,12-14H,6-11H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 22519058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).