2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane

C29H35ClN2O3S — CID 144728770

IUPAC2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane
SMILESCC.CCc1ccc(S(=O)(=O)N2CCC(N(C(=O)c3ccccc3Cl)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H29ClN2O3S.C2H6/c1-3-21-10-14-24(15-11-21)34(32,33)29-18-16-23(17-19-29)30(22-12-8-20(2)9-13-22)27(31)25-6-4-5-7-26(25)28;1-2/h4-15,23H,3,16-19H2,1-2H3;1-2H3
InChIKeyAGKNTBUXWAKWNI-UHFFFAOYSA-N
MW527.13 g/mol
LogP6.74
Rot. Bonds6

About 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane

2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane (PubChem CID 144728770) has the molecular formula C29H35ClN2O3S and a molecular weight of 527.13 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane.

Molecular Properties

Compound Name2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane
PubChem CID144728770
Molecular FormulaC29H35ClN2O3S
Molecular Weight527.13 g/mol
Exact Mass526.21
IUPAC Name2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane
SMILESCC.CCc1ccc(S(=O)(=O)N2CCC(N(C(=O)c3ccccc3Cl)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H29ClN2O3S.C2H6/c1-3-21-10-14-24(15-11-21)34(32,33)29-18-16-23(17-19-29)30(22-12-8-20(2)9-13-22)27(31)25-6-4-5-7-26(25)28;1-2/h4-15,23H,3,16-19H2,1-2H3;1-2H3
InChIKeyAGKNTBUXWAKWNI-UHFFFAOYSA-N
XLogP6.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.13
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chlorocyclohexa-1,5-dien-1-yl)sulfanyl-1-(4-ethylphenyl)sulfonyl-N-(4-methylphenyl)piperidin-4-amine
CID 144728765
1-(4-ethylphenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 87032919
3-(2-chlorophenyl)-1-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-1-pyridin-2-ylurea
CID 86273593
[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
N-[3-(2-chlorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649073
N-[(2-chlorophenyl)methyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 46294858
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
N'-[1-(2-hydroxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carbohydrazide
CID 3457442
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane?
The IUPAC name of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane (CID 144728770) is 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane.
What is the SMILES notation for 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane?
The canonical SMILES for 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane is CC.CCc1ccc(S(=O)(=O)N2CCC(N(C(=O)c3ccccc3Cl)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane?
The InChIKey is AGKNTBUXWAKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S.C2H6/c1-3-21-10-14-24(15-11-21)34(32,33)29-18-16-23(17-19-29)30(22-12-8-20(2)9-13-22)27(31)25-6-4-5-7-26(25)28;1-2/h4-15,23H,3,16-19H2,1-2H3;1-2H3.
What are the key properties of 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane?
2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane has a molecular weight of 527.13 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-N-(4-methylphenyl)benzamide;ethane is sourced from PubChem (CID 144728770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).