2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid

C27H26Cl2N2O7S — CID 45486038

IUPAC2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N2O7S/c1-37-24-12-16(13-26(32)33)6-9-23(24)38-22-10-7-17(27(34)30-19-4-2-3-5-19)14-21(22)31-39(35,36)25-11-8-18(28)15-20(25)29/h6-12,14-15,19,31H,2-5,13H2,1H3,(H,30,34)(H,32,33)
InChIKeyAFFFFAKSZDJOQN-UHFFFAOYSA-N
MW593.49 g/mol
LogP5.89
Rot. Bonds10

About 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid

2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (PubChem CID 45486038) has the molecular formula C27H26Cl2N2O7S and a molecular weight of 593.49 g/mol. Its IUPAC name is 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
PubChem CID45486038
Molecular FormulaC27H26Cl2N2O7S
Molecular Weight593.49 g/mol
Exact Mass592.08
IUPAC Name2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N2O7S/c1-37-24-12-16(13-26(32)33)6-9-23(24)38-22-10-7-17(27(34)30-19-4-2-3-5-19)14-21(22)31-39(35,36)25-11-8-18(28)15-20(25)29/h6-12,14-15,19,31H,2-5,13H2,1H3,(H,30,34)(H,32,33)
InChIKeyAFFFFAKSZDJOQN-UHFFFAOYSA-N
XLogP5.89
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (CID 45486038) is 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is AFFFFAKSZDJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O7S/c1-37-24-12-16(13-26(32)33)6-9-23(24)38-22-10-7-17(27(34)30-19-4-2-3-5-19)14-21(22)31-39(35,36)25-11-8-18(28)15-20(25)29/h6-12,14-15,19,31H,2-5,13H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 593.49 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopentylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 45486038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).