(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide

C23H37N5O4S — CID 30958984

IUPAC(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
SMILESC=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1
InChIInChI=1S/C23H37N5O4S/c1-6-11-24-22(29)17-26-12-14-27(15-13-26)19(5)23(30)25-20-10-9-18(4)21(16-20)33(31,32)28(7-2)8-3/h6,9-10,16,19H,1,7-8,11-15,17H2,2-5H3,(H,24,29)(H,25,30)/t19-/m0/s1
InChIKeyVCJBVLFWUBLTKA-IBGZPJMESA-N
MW479.65 g/mol
LogP1.27
Rot. Bonds11

About (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide

(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide (PubChem CID 30958984) has the molecular formula C23H37N5O4S and a molecular weight of 479.65 g/mol. Its IUPAC name is (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
PubChem CID30958984
Molecular FormulaC23H37N5O4S
Molecular Weight479.65 g/mol
Exact Mass479.26
IUPAC Name(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
SMILESC=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1
InChIInChI=1S/C23H37N5O4S/c1-6-11-24-22(29)17-26-12-14-27(15-13-26)19(5)23(30)25-20-10-9-18(4)21(16-20)33(31,32)28(7-2)8-3/h6,9-10,16,19H,1,7-8,11-15,17H2,2-5H3,(H,24,29)(H,25,30)/t19-/m0/s1
InChIKeyVCJBVLFWUBLTKA-IBGZPJMESA-N
XLogP1.27
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 51.27
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

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 43025784
2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036038
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 43036041
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40809914
N-(4-methoxyphenyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 55470324
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 8899039
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R)-2-ethylthiomorpholin-4-yl]propanamide
CID 98768353
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
methyl 1-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742308
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
CID 41293196
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 8772028
2-(4-benzoylpiperidin-1-yl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 16605869

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide (CID 30958984) is (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide is C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1.
What is the InChIKey of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The InChIKey is VCJBVLFWUBLTKA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H37N5O4S/c1-6-11-24-22(29)17-26-12-14-27(15-13-26)19(5)23(30)25-20-10-9-18(4)21(16-20)33(31,32)28(7-2)8-3/h6,9-10,16,19H,1,7-8,11-15,17H2,2-5H3,(H,24,29)(H,25,30)/t19-/m0/s1.
What are the key properties of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide has a molecular weight of 479.65 g/mol, XLogP of 1.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30958984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).