N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide

C27H31ClN4O6S2 — CID 58614688

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H31ClN4O6S2/c1-39(34,35)19-21-7-6-20(17-26(21)38-16-15-31-11-13-32(14-12-31)40(2,36)37)27(33)30-22-8-9-24(28)23(18-22)25-5-3-4-10-29-25/h3-10,17-18H,11-16,19H2,1-2H3,(H,30,33)
InChIKeyGIPLAAJPMXXXLF-UHFFFAOYSA-N
MW607.15 g/mol
LogP3.15
Rot. Bonds10

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide (PubChem CID 58614688) has the molecular formula C27H31ClN4O6S2 and a molecular weight of 607.15 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
PubChem CID58614688
Molecular FormulaC27H31ClN4O6S2
Molecular Weight607.15 g/mol
Exact Mass606.14
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H31ClN4O6S2/c1-39(34,35)19-21-7-6-20(17-26(21)38-16-15-31-11-13-32(14-12-31)40(2,36)37)27(33)30-22-8-9-24(28)23(18-22)25-5-3-4-10-29-25/h3-10,17-18H,11-16,19H2,1-2H3,(H,30,33)
InChIKeyGIPLAAJPMXXXLF-UHFFFAOYSA-N
XLogP3.15
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.15
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide (CID 58614688) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
The InChIKey is GIPLAAJPMXXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O6S2/c1-39(34,35)19-21-7-6-20(17-26(21)38-16-15-31-11-13-32(14-12-31)40(2,36)37)27(33)30-22-8-9-24(28)23(18-22)25-5-3-4-10-29-25/h3-10,17-18H,11-16,19H2,1-2H3,(H,30,33).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide has a molecular weight of 607.15 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 58614688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).