2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid

C30H35N3O12S2 — CID 177380823

IUPAC2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCCN3CCOCC3)c2)cc1
InChIInChI=1S/C30H35N3O12S2/c1-42-23-4-8-25(9-5-23)46(38,39)32(20-29(34)35)22-3-12-27(28(19-22)45-18-15-31-13-16-44-17-14-31)33(21-30(36)37)47(40,41)26-10-6-24(43-2)7-11-26/h3-12,19H,13-18,20-21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyXTXLNOCEABZQLG-UHFFFAOYSA-N
MW693.75 g/mol
LogP1.97
Rot. Bonds16

About 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid

2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid (PubChem CID 177380823) has the molecular formula C30H35N3O12S2 and a molecular weight of 693.75 g/mol. Its IUPAC name is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid
PubChem CID177380823
Molecular FormulaC30H35N3O12S2
Molecular Weight693.75 g/mol
Exact Mass693.17
IUPAC Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCCN3CCOCC3)c2)cc1
InChIInChI=1S/C30H35N3O12S2/c1-42-23-4-8-25(9-5-23)46(38,39)32(20-29(34)35)22-3-12-27(28(19-22)45-18-15-31-13-16-44-17-14-31)33(21-30(36)37)47(40,41)26-10-6-24(43-2)7-11-26/h3-12,19H,13-18,20-21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyXTXLNOCEABZQLG-UHFFFAOYSA-N
XLogP1.97
TPSA189.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-N-[(4-methoxyphenyl)methyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
CID 58896323
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
2-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 45372972
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519754
N-(4-fluorophenyl)-4-methoxy-N-[[4-(morpholin-4-ylmethyl)thiophen-2-yl]methyl]benzenesulfonamide
CID 20934660
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
N-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1239009
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4164776
(2R)-2-[(4-chlorophenyl)sulfonyl-[[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-4-methylpentanamide
CID 10289591
potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[4-(morpholine-4-carbonyl)phenyl]acetamide
CID 2874961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid?
The IUPAC name of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid (CID 177380823) is 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid.
What is the SMILES notation for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid?
The canonical SMILES for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCCN3CCOCC3)c2)cc1.
What is the InChIKey of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid?
The InChIKey is XTXLNOCEABZQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O12S2/c1-42-23-4-8-25(9-5-23)46(38,39)32(20-29(34)35)22-3-12-27(28(19-22)45-18-15-31-13-16-44-17-14-31)33(21-30(36)37)47(40,41)26-10-6-24(43-2)7-11-26/h3-12,19H,13-18,20-21H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid?
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid has a molecular weight of 693.75 g/mol, XLogP of 1.97, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-(2-morpholin-4-ylethoxy)anilino]acetic acid is sourced from PubChem (CID 177380823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).