N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine

C26H31ClN2O2S2 — CID 144728765

IUPACN-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine
SMILESCCc1ccc(S(=O)(=O)N2CCC(N(SC3=CCCC=C3Cl)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H31ClN2O2S2/c1-3-21-10-14-24(15-11-21)33(30,31)28-18-16-23(17-19-28)29(22-12-8-20(2)9-13-22)32-26-7-5-4-6-25(26)27/h6-15,23H,3-5,16-19H2,1-2H3
InChIKeyFPAKQRXOVRUJCA-UHFFFAOYSA-N
MW503.13 g/mol
LogP6.67
Rot. Bonds7

About N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine

N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine (PubChem CID 144728765) has the molecular formula C26H31ClN2O2S2 and a molecular weight of 503.13 g/mol. Its IUPAC name is N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine
PubChem CID144728765
Molecular FormulaC26H31ClN2O2S2
Molecular Weight503.13 g/mol
Exact Mass502.15
IUPAC NameN-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine
SMILESCCc1ccc(S(=O)(=O)N2CCC(N(SC3=CCCC=C3Cl)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H31ClN2O2S2/c1-3-21-10-14-24(15-11-21)33(30,31)28-18-16-23(17-19-28)29(22-12-8-20(2)9-13-22)32-26-7-5-4-6-25(26)27/h6-15,23H,3-5,16-19H2,1-2H3
InChIKeyFPAKQRXOVRUJCA-UHFFFAOYSA-N
XLogP6.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.13
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane
CID 144728770
[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
(3S)-1-(4-ethylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993597
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-(5-chloro-2-methylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 19682893
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936

Frequently Asked Questions

What is the IUPAC name of N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine?
The IUPAC name of N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine (CID 144728765) is N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine.
What is the SMILES notation for N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine?
The canonical SMILES for N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine is CCc1ccc(S(=O)(=O)N2CCC(N(SC3=CCCC=C3Cl)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine?
The InChIKey is FPAKQRXOVRUJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2S2/c1-3-21-10-14-24(15-11-21)33(30,31)28-18-16-23(17-19-28)29(22-12-8-20(2)9-13-22)32-26-7-5-4-6-25(26)27/h6-15,23H,3-5,16-19H2,1-2H3.
What are the key properties of N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine?
N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine has a molecular weight of 503.13 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine is sourced from PubChem (CID 144728765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).