2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

C25H30ClN3O5S — CID 90820913

IUPAC2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCCc1ccc(Cl)cc1S(=O)(=O)CC1CCC(n2c(=O)n(CC(=O)O)c3cccnc32)CCC1C
InChIInChI=1S/C25H30ClN3O5S/c1-3-17-7-9-19(26)13-22(17)35(33,34)15-18-8-11-20(10-6-16(18)2)29-24-21(5-4-12-27-24)28(25(29)32)14-23(30)31/h4-5,7,9,12-13,16,18,20H,3,6,8,10-11,14-15H2,1-2H3,(H,30,31)
InChIKeyMMXDZBWWEMNHPX-UHFFFAOYSA-N
MW520.05 g/mol
LogP4.34
Rot. Bonds7

About 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid

2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (PubChem CID 90820913) has the molecular formula C25H30ClN3O5S and a molecular weight of 520.05 g/mol. Its IUPAC name is 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
PubChem CID90820913
Molecular FormulaC25H30ClN3O5S
Molecular Weight520.05 g/mol
Exact Mass519.16
IUPAC Name2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid
SMILESCCc1ccc(Cl)cc1S(=O)(=O)CC1CCC(n2c(=O)n(CC(=O)O)c3cccnc32)CCC1C
InChIInChI=1S/C25H30ClN3O5S/c1-3-17-7-9-19(26)13-22(17)35(33,34)15-18-8-11-20(10-6-16(18)2)29-24-21(5-4-12-27-24)28(25(29)32)14-23(30)31/h4-5,7,9,12-13,16,18,20H,3,6,8,10-11,14-15H2,1-2H3,(H,30,31)
InChIKeyMMXDZBWWEMNHPX-UHFFFAOYSA-N
XLogP4.34
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid (CID 90820913) is 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is CCc1ccc(Cl)cc1S(=O)(=O)CC1CCC(n2c(=O)n(CC(=O)O)c3cccnc32)CCC1C.
What is the InChIKey of 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
The InChIKey is MMXDZBWWEMNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5S/c1-3-17-7-9-19(26)13-22(17)35(33,34)15-18-8-11-20(10-6-16(18)2)29-24-21(5-4-12-27-24)28(25(29)32)14-23(30)31/h4-5,7,9,12-13,16,18,20H,3,6,8,10-11,14-15H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid?
2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid has a molecular weight of 520.05 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(5-chloro-2-ethylphenyl)sulfonylmethyl]-5-methylcycloheptyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 90820913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).