(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide

C23H34ClN5O4S — CID 70692481

IUPAC(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
SMILES[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)N(CC)CC)CC1
InChIInChI=1S/C23H34ClN5O4S/c1-3-28(4-2)34(31,32)29-14-12-27(13-15-29)21(17-25)22(33-20-10-5-6-11-20)23(30)26-19-9-7-8-18(24)16-19/h7-9,16-17,20,25H,3-6,10-15H2,1-2H3,(H,26,30)/b22-21-,25-17+
InChIKeyMKKUOZCKZQDJEY-NZXFJCBRSA-N
MW512.08 g/mol
LogP3.30
Rot. Bonds10

About (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide (PubChem CID 70692481) has the molecular formula C23H34ClN5O4S and a molecular weight of 512.08 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
PubChem CID70692481
Molecular FormulaC23H34ClN5O4S
Molecular Weight512.08 g/mol
Exact Mass511.20
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
SMILES[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)N(CC)CC)CC1
InChIInChI=1S/C23H34ClN5O4S/c1-3-28(4-2)34(31,32)29-14-12-27(13-15-29)21(17-25)22(33-20-10-5-6-11-20)23(30)26-19-9-7-8-18(24)16-19/h7-9,16-17,20,25H,3-6,10-15H2,1-2H3,(H,26,30)/b22-21-,25-17+
InChIKeyMKKUOZCKZQDJEY-NZXFJCBRSA-N
XLogP3.30
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
CID 17426375
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
CID 145478438
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
CID 145478252
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
CID 145478251
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 55527087
(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide
CID 145478407
4-(diethylsulfamoyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]piperazine-1-carboxamide
CID 55698877
(3S,4S)-4-(3-chlorophenoxy)-N,N-diethyl-3-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-sulfonamide
CID 110079250
N-(3-chlorophenyl)-4-[1-cyclopentyl-2-(diethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 46027296
N-(3-chlorophenyl)-4-[(1S)-1-cyclopentyl-2-(diethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 93221406
N-(3-chlorophenyl)-2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108516493

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide (CID 70692481) is (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide is [H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)N(CC)CC)CC1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide?
The InChIKey is MKKUOZCKZQDJEY-NZXFJCBRSA-N. The full InChI is InChI=1S/C23H34ClN5O4S/c1-3-28(4-2)34(31,32)29-14-12-27(13-15-29)21(17-25)22(33-20-10-5-6-11-20)23(30)26-19-9-7-8-18(24)16-19/h7-9,16-17,20,25H,3-6,10-15H2,1-2H3,(H,26,30)/b22-21-,25-17+.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide has a molecular weight of 512.08 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide is sourced from PubChem (CID 70692481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).