2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid

C26H27ClN2O9S2 — CID 118738147

IUPAC2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid
SMILESCCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1N(CCS(=O)O)S(=O)(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C26H27ClN2O9S2/c1-3-38-22-10-6-18(26(32)28-20-8-4-17(5-9-20)14-25(30)31)15-21(22)29(12-13-39(33)34)40(35,36)24-16-19(27)7-11-23(24)37-2/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)
InChIKeyFHOZQMWMWFLNDW-UHFFFAOYSA-N
MW611.09 g/mol
LogP4.04
Rot. Bonds13

About 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid

2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid (PubChem CID 118738147) has the molecular formula C26H27ClN2O9S2 and a molecular weight of 611.09 g/mol. Its IUPAC name is 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid
PubChem CID118738147
Molecular FormulaC26H27ClN2O9S2
Molecular Weight611.09 g/mol
Exact Mass610.08
IUPAC Name2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid
SMILESCCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1N(CCS(=O)O)S(=O)(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C26H27ClN2O9S2/c1-3-38-22-10-6-18(26(32)28-20-8-4-17(5-9-20)14-25(30)31)15-21(22)29(12-13-39(33)34)40(35,36)24-16-19(27)7-11-23(24)37-2/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34)
InChIKeyFHOZQMWMWFLNDW-UHFFFAOYSA-N
XLogP4.04
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.09
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
2-[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]acetic acid
CID 17341898
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
4-[(4-chlorophenyl)methoxy]-N-[4-(ethylsulfonylamino)phenyl]-3-methoxybenzamide
CID 55959946
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
3-(dimethylsulfamoyl)-4-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 45374027
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 30838314
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
CID 66790192
4-[[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 11977548
3-[benzyl(ethyl)sulfamoyl]-N-(3-chloro-4-methoxyphenyl)-4-methoxybenzamide
CID 2712878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid (CID 118738147) is 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid is CCOc1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1N(CCS(=O)O)S(=O)(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid?
The InChIKey is FHOZQMWMWFLNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O9S2/c1-3-38-22-10-6-18(26(32)28-20-8-4-17(5-9-20)14-25(30)31)15-21(22)29(12-13-39(33)34)40(35,36)24-16-19(27)7-11-23(24)37-2/h4-11,15-16H,3,12-14H2,1-2H3,(H,28,32)(H,30,31)(H,33,34).
What are the key properties of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid?
2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid has a molecular weight of 611.09 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(5-chloro-2-methoxyphenyl)sulfonyl-(2-sulfinoethyl)amino]-4-ethoxybenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118738147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).