2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

C20H31N5O4S — CID 43036038

IUPAC2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C20H31N5O4S/c1-5-8-21-19(26)14-24-9-11-25(12-10-24)15-20(27)22-17-7-6-16(2)18(13-17)30(28,29)23(3)4/h5-7,13H,1,8-12,14-15H2,2-4H3,(H,21,26)(H,22,27)
InChIKeyPVJUCOTYTXMPJV-UHFFFAOYSA-N
MW437.57 g/mol
LogP0.10
Rot. Bonds9

About 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 43036038) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID43036038
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Name2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C20H31N5O4S/c1-5-8-21-19(26)14-24-9-11-25(12-10-24)15-20(27)22-17-7-6-16(2)18(13-17)30(28,29)23(3)4/h5-7,13H,1,8-12,14-15H2,2-4H3,(H,21,26)(H,22,27)
InChIKeyPVJUCOTYTXMPJV-UHFFFAOYSA-N
XLogP0.10
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide;hydrochloride
CID 119907721
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 30958984
1-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55989659
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 43036041
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55868195
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55680557
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-hydroxypentanamide
CID 79194533
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-(methylamino)butanamide
CID 61259448
5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide
CID 103601676
N-(4-methyl-3-sulfamoylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912240
N-[4-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439115
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 96535035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 43036038) is 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is PVJUCOTYTXMPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-5-8-21-19(26)14-24-9-11-25(12-10-24)15-20(27)22-17-7-6-16(2)18(13-17)30(28,29)23(3)4/h5-7,13H,1,8-12,14-15H2,2-4H3,(H,21,26)(H,22,27).
What are the key properties of 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 437.57 g/mol, XLogP of 0.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 43036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).