N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

C25H34FN3O3S — CID 55980411

IUPACN-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCN(C)C)Cc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C25H34FN3O3S/c1-19-5-10-24(17-20(19)2)33(31,32)29-13-11-22(12-14-29)25(30)28(16-15-27(3)4)18-21-6-8-23(26)9-7-21/h5-10,17,22H,11-16,18H2,1-4H3
InChIKeyWVECTBAFHFZUHQ-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.43
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide

N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 55980411) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID55980411
Molecular FormulaC25H34FN3O3S
Molecular Weight475.63 g/mol
Exact Mass475.23
IUPAC NameN-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCN(C)C)Cc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C25H34FN3O3S/c1-19-5-10-24(17-20(19)2)33(31,32)29-13-11-22(12-14-29)25(30)28(16-15-27(3)4)18-21-6-8-23(26)9-7-21/h5-10,17,22H,11-16,18H2,1-4H3
InChIKeyWVECTBAFHFZUHQ-UHFFFAOYSA-N
XLogP3.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-4-carboxamide
CID 26619213
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
1-(3,4-dimethylphenyl)sulfonyl-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
CID 26656689
N,N-bis(2-cyanoethyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55370290
1-(3,4-dimethylphenyl)sulfonyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 24548519
N-cyclopropyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 55636271
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 7601399
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 119653551
N-cyclohexyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 51147994
1-(3,4-dimethylphenyl)sulfonyl-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-4-carboxamide
CID 46554947
2-[cyclopropyl-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]acetic acid
CID 119195449
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46422068

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide (CID 55980411) is N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCN(C)C)Cc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is WVECTBAFHFZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-19-5-10-24(17-20(19)2)33(31,32)29-13-11-22(12-14-29)25(30)28(16-15-27(3)4)18-21-6-8-23(26)9-7-21/h5-10,17,22H,11-16,18H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55980411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).