(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide

C29H34N4O3S — CID 93018756

IUPAC(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C29H34N4O3S/c1-3-32-18-20-33(21-19-32)27-16-15-26(30-29(34)17-14-24-10-6-4-7-11-24)22-28(27)37(35,36)31-23(2)25-12-8-5-9-13-25/h4-17,22-23,31H,3,18-21H2,1-2H3,(H,30,34)/b17-14+/t23-/m0/s1
InChIKeyJIVFUCFRGURYLO-IOUNIBQOSA-N
MW518.68 g/mol
LogP4.52
Rot. Bonds9

About (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 93018756) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
PubChem CID93018756
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
SMILESCCN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C29H34N4O3S/c1-3-32-18-20-33(21-19-32)27-16-15-26(30-29(34)17-14-24-10-6-4-7-11-24)22-28(27)37(35,36)31-23(2)25-12-8-5-9-13-25/h4-17,22-23,31H,3,18-21H2,1-2H3,(H,30,34)/b17-14+/t23-/m0/s1
InChIKeyJIVFUCFRGURYLO-IOUNIBQOSA-N
XLogP4.52
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]urea
CID 93018912
N-[4-(4-ethylpiperazin-1-yl)-3-(1-phenylethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 46110278
N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]naphthalene-2-sulfonamide
CID 98422925
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394959
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
CID 46110405
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248
N-[(2S)-butan-2-yl]-5-[[(E)-3-phenylprop-2-enoyl]amino]-2-piperidin-1-ylbenzamide
CID 1054955
(E)-N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 40597066

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide (CID 93018756) is (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide is CCN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is JIVFUCFRGURYLO-IOUNIBQOSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-3-32-18-20-33(21-19-32)27-16-15-26(30-29(34)17-14-24-10-6-4-7-11-24)22-28(27)37(35,36)31-23(2)25-12-8-5-9-13-25/h4-17,22-23,31H,3,18-21H2,1-2H3,(H,30,34)/b17-14+/t23-/m0/s1.
What are the key properties of (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 518.68 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 93018756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).