4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide

C27H32N4O4S — CID 169271564

IUPAC4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc2C)c1
InChIInChI=1S/C27H32N4O4S/c1-4-35-25-16-23(17-28-18-25)26-10-5-21(15-20(26)2)19-30-11-13-31(14-12-30)24-8-6-22(7-9-24)27(32)29-36(3,33)34/h5-10,15-18H,4,11-14,19H2,1-3H3,(H,29,32)
InChIKeyGJDPWHJJYCLGNJ-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.47
Rot. Bonds8

About 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide

4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (PubChem CID 169271564) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
PubChem CID169271564
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
SMILESCCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc2C)c1
InChIInChI=1S/C27H32N4O4S/c1-4-35-25-16-23(17-28-18-25)26-10-5-21(15-20(26)2)19-30-11-13-31(14-12-30)24-8-6-22(7-9-24)27(32)29-36(3,33)34/h5-10,15-18H,4,11-14,19H2,1-3H3,(H,29,32)
InChIKeyGJDPWHJJYCLGNJ-UHFFFAOYSA-N
XLogP3.47
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylpyridazine-3-carboxamide
CID 169272304
4-[4-[[4-(3-hydroxyphenyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272985
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117
6-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169272270
N-(1-adamantylmethyl)-4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-fluorophenyl]methyl]piperazin-1-yl]benzamide
CID 169271729
N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271484
N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408653
N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408655
4-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169273397
4-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylbenzoyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169273045
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
4-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide (CID 169271564) is 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is CCOc1cncc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(C)(=O)=O)cc4)CC3)cc2C)c1.
What is the InChIKey of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
The InChIKey is GJDPWHJJYCLGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-4-35-25-16-23(17-28-18-25)26-10-5-21(15-20(26)2)19-30-11-13-31(14-12-30)24-8-6-22(7-9-24)27(32)29-36(3,33)34/h5-10,15-18H,4,11-14,19H2,1-3H3,(H,29,32).
What are the key properties of 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide?
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 169271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).