N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide

C23H37N3O3S — CID 4082102

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCCCN1CCC(N2CCC(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-4-13-25-14-11-21(12-15-25)26-16-9-20(10-17-26)23(27)24-18(2)19-5-7-22(8-6-19)30(3,28)29/h5-8,18,20-21H,4,9-17H2,1-3H3,(H,24,27)
InChIKeyJQNBFLVMVZFXHM-UHFFFAOYSA-N
MW435.63 g/mol
LogP2.85
Rot. Bonds7

About N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide

N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 4082102) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID4082102
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCCCN1CCC(N2CCC(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C23H37N3O3S/c1-4-13-25-14-11-21(12-15-25)26-16-9-20(10-17-26)23(27)24-18(2)19-5-7-22(8-6-19)30(3,28)29/h5-8,18,20-21H,4,9-17H2,1-3H3,(H,24,27)
InChIKeyJQNBFLVMVZFXHM-UHFFFAOYSA-N
XLogP2.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-((1S)-3-(4-(N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590681
N-ethyl-N-[1-[3-(4-methylpiperazin-1-yl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011719
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
(3S)-9-[[4-(benzenesulfonyl)phenyl]methyl]-1-butyl-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 21064328
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 2921707
N-[1-[3-(4-acetyl-1-piperidyl)-3-phenyl-propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 3011721
N-ethyl-N-[1-[3-(4-methyl-1-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011722
N-[1-[3-(1-benzyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 3011723
1-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 3152697
1-[(4-methylphenyl)sulfonyl]-N-[3-(2-methylpiperidin-1-yl)propyl]piperidine-3-carboxamide
CID 3240900
3-(benzenesulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 3476149
N-(1-Benzyl-piperidin-4-yl)-2-(4-methylsulfanyl-phenyl)-acetamide
CID 10689502

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide (CID 4082102) is N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide is CCCN1CCC(N2CCC(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is JQNBFLVMVZFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-4-13-25-14-11-21(12-15-25)26-16-9-20(10-17-26)23(27)24-18(2)19-5-7-22(8-6-19)30(3,28)29/h5-8,18,20-21H,4,9-17H2,1-3H3,(H,24,27).
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide?
N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 435.63 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-1-(1-propylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 4082102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).