N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide

C21H33N5O4S — CID 43036041

IUPACN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
SMILESC=CCNC(=O)CN1CCN(C(C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1
InChIInChI=1S/C21H33N5O4S/c1-6-9-22-20(27)15-25-10-12-26(13-11-25)17(3)21(28)23-19-14-18(8-7-16(19)2)31(29,30)24(4)5/h6-8,14,17H,1,9-13,15H2,2-5H3,(H,22,27)(H,23,28)
InChIKeyJSBMWJBEQJJLJV-UHFFFAOYSA-N
MW451.59 g/mol
LogP0.49
Rot. Bonds9

About N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide (PubChem CID 43036041) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
PubChem CID43036041
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
SMILESC=CCNC(=O)CN1CCN(C(C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1
InChIInChI=1S/C21H33N5O4S/c1-6-9-22-20(27)15-25-10-12-26(13-11-25)17(3)21(28)23-19-14-18(8-7-16(19)2)31(29,30)24(4)5/h6-8,14,17H,1,9-13,15H2,2-5H3,(H,22,27)(H,23,28)
InChIKeyJSBMWJBEQJJLJV-UHFFFAOYSA-N
XLogP0.49
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 50.49
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

(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 30958984
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(prop-2-enylamino)acetamide
CID 78908238
2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036038
N-(4-methoxyphenyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 55470324
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 9391020
N-(2-methylpropylcarbamoyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 42934015
2-(4-acetylpiperazin-1-yl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 8904414
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylpentanamide
CID 75981195
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908
(2S)-2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 30637178

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide (CID 43036041) is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide is C=CCNC(=O)CN1CCN(C(C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)CC1.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The InChIKey is JSBMWJBEQJJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-6-9-22-20(27)15-25-10-12-26(13-11-25)17(3)21(28)23-19-14-18(8-7-16(19)2)31(29,30)24(4)5/h6-8,14,17H,1,9-13,15H2,2-5H3,(H,22,27)(H,23,28).
What are the key properties of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide has a molecular weight of 451.59 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 43036041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).