N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline

C25H30N2O2S2 — CID 24730862

IUPACN,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline
SMILESCN(C)c1ccc(CCN2CCC(S(=O)(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIInChI=1S/C25H30N2O2S2/c1-26(2)23-7-3-20(4-8-23)11-15-27-16-12-25(13-17-27)31(28,29)24-9-5-21(6-10-24)22-14-18-30-19-22/h3-10,14,18-19,25H,11-13,15-17H2,1-2H3
InChIKeyOQZSDTCKYXOKLO-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.96
Rot. Bonds7

About N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline

N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline (PubChem CID 24730862) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline
PubChem CID24730862
Molecular FormulaC25H30N2O2S2
Molecular Weight454.66 g/mol
Exact Mass454.17
IUPAC NameN,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline
SMILESCN(C)c1ccc(CCN2CCC(S(=O)(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIInChI=1S/C25H30N2O2S2/c1-26(2)23-7-3-20(4-8-23)11-15-27-16-12-25(13-17-27)31(28,29)24-9-5-21(6-10-24)22-14-18-30-19-22/h3-10,14,18-19,25H,11-13,15-17H2,1-2H3
InChIKeyOQZSDTCKYXOKLO-UHFFFAOYSA-N
XLogP4.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-thiophen-2-ylphenyl)sulfonylpiperidine
CID 24730901
[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743
[1-[2-[4-(dimethylamino)phenyl]ethyl]piperidin-4-yl]methylcarbamic acid
CID 68707772
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480
N-(2,1,3-benzothiadiazol-4-yl)-4-(4-thiophen-3-ylphenyl)sulfonylpiperidine-1-carboxamide
CID 24730834
1-benzofuran-5-yl-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]methanone
CID 24730850
quinoxalin-2-yl-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]methanone
CID 24730849
1-methyl-4-(4-methylphenyl)sulfonylpiperidine
CID 71189168
4-[4-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]sulfonylphenyl]benzonitrile
CID 24730995
4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione
CID 57345744
1-(2-thiophen-3-ylethyl)piperidin-4-amine
CID 61474548
1-[2-(2,4-difluorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperidine;hydrochloride
CID 141037006

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline (CID 24730862) is N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline is CN(C)c1ccc(CCN2CCC(S(=O)(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline?
The InChIKey is OQZSDTCKYXOKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-26(2)23-7-3-20(4-8-23)11-15-27-16-12-25(13-17-27)31(28,29)24-9-5-21(6-10-24)22-14-18-30-19-22/h3-10,14,18-19,25H,11-13,15-17H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline?
N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline has a molecular weight of 454.66 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[4-(4-thiophen-3-ylphenyl)sulfonylpiperidin-1-yl]ethyl]aniline is sourced from PubChem (CID 24730862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).