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

C25H22Cl2N2O7S — CID 45486021

IUPAC2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N2O7S/c1-35-22-10-14(11-24(30)31)2-7-21(22)36-20-8-3-15(25(32)28-17-5-6-17)12-19(20)29-37(33,34)23-9-4-16(26)13-18(23)27/h2-4,7-10,12-13,17,29H,5-6,11H2,1H3,(H,28,32)(H,30,31)
InChIKeyQSQVEBUZHUAEDX-UHFFFAOYSA-N
MW565.43 g/mol
LogP5.11
Rot. Bonds10

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

2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (PubChem CID 45486021) has the molecular formula C25H22Cl2N2O7S and a molecular weight of 565.43 g/mol. Its IUPAC name is 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
PubChem CID45486021
Molecular FormulaC25H22Cl2N2O7S
Molecular Weight565.43 g/mol
Exact Mass564.05
IUPAC Name2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCOc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N2O7S/c1-35-22-10-14(11-24(30)31)2-7-21(22)36-20-8-3-15(25(32)28-17-5-6-17)12-19(20)29-37(33,34)23-9-4-16(26)13-18(23)27/h2-4,7-10,12-13,17,29H,5-6,11H2,1H3,(H,28,32)(H,30,31)
InChIKeyQSQVEBUZHUAEDX-UHFFFAOYSA-N
XLogP5.11
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.43
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (CID 45486021) is 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is QSQVEBUZHUAEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O7S/c1-35-22-10-14(11-24(30)31)2-7-21(22)36-20-8-3-15(25(32)28-17-5-6-17)12-19(20)29-37(33,34)23-9-4-16(26)13-18(23)27/h2-4,7-10,12-13,17,29H,5-6,11H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?
2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 565.43 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclopropylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 45486021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).