(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide

C22H29N3O3S — CID 24685014

IUPAC(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCCCCC2c2cccn2C)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-9-11-19(12-10-18)13-16-29(27,28)23-17-22(26)25-15-5-3-4-7-21(25)20-8-6-14-24(20)2/h6,8-14,16,21,23H,3-5,7,15,17H2,1-2H3/b16-13+
InChIKeyGRAWZZHYRMHVLH-DTQAZKPQSA-N
MW415.56 g/mol
LogP3.37
Rot. Bonds6

About (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide

(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide (PubChem CID 24685014) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide
PubChem CID24685014
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCCCCC2c2cccn2C)cc1
InChIInChI=1S/C22H29N3O3S/c1-18-9-11-19(12-10-18)13-16-29(27,28)23-17-22(26)25-15-5-3-4-7-21(25)20-8-6-14-24(20)2/h6,8-14,16,21,23H,3-5,7,15,17H2,1-2H3/b16-13+
InChIKeyGRAWZZHYRMHVLH-DTQAZKPQSA-N
XLogP3.37
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
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1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
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2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
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N,N-diethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethanesulfonamide
CID 95903641
2-(6-methyl-3-pyridinyl)-1-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]ethanone
CID 95371203
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 32766153
(E)-N-[2-[4-(2-hydroxypropanoyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)ethenesulfonamide
CID 75437410
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide?
The IUPAC name of (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide (CID 24685014) is (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N2CCCCCC2c2cccn2C)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide?
The InChIKey is GRAWZZHYRMHVLH-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-9-11-19(12-10-18)13-16-29(27,28)23-17-22(26)25-15-5-3-4-7-21(25)20-8-6-14-24(20)2/h6,8-14,16,21,23H,3-5,7,15,17H2,1-2H3/b16-13+.
What are the key properties of (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide?
(E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-N-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]ethenesulfonamide is sourced from PubChem (CID 24685014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).