2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid

C26H29Cl2NO11S3 — CID 174450460

IUPAC2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid
SMILESCCC(=O)O.CCS(=O)(=O)O.O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.O=C(S)c1ccc(O)cc1
InChIInChI=1S/C14H11Cl2NO4S.C7H6O2S.C3H6O2.C2H6O3S/c15-10-1-5-12(6-2-10)17(9-14(18)19)22(20,21)13-7-3-11(16)4-8-13;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5;1-2-6(3,4)5/h1-8H,9H2,(H,18,19);1-4,8H,(H,9,10);2H2,1H3,(H,4,5);2H2,1H3,(H,3,4,5)
InChIKeyHYMPMQBYADMRNA-UHFFFAOYSA-N
MW698.62 g/mol
LogP5.11
Rot. Bonds8

About 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid

2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid (PubChem CID 174450460) has the molecular formula C26H29Cl2NO11S3 and a molecular weight of 698.62 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid
PubChem CID174450460
Molecular FormulaC26H29Cl2NO11S3
Molecular Weight698.62 g/mol
Exact Mass697.03
IUPAC Name2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid
SMILESCCC(=O)O.CCS(=O)(=O)O.O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.O=C(S)c1ccc(O)cc1
InChIInChI=1S/C14H11Cl2NO4S.C7H6O2S.C3H6O2.C2H6O3S/c15-10-1-5-12(6-2-10)17(9-14(18)19)22(20,21)13-7-3-11(16)4-8-13;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5;1-2-6(3,4)5/h1-8H,9H2,(H,18,19);1-4,8H,(H,9,10);2H2,1H3,(H,4,5);2H2,1H3,(H,3,4,5)
InChIKeyHYMPMQBYADMRNA-UHFFFAOYSA-N
XLogP5.11
TPSA203.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.62
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513
2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetic acid
CID 50892863
2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
2-[N-(4-chlorophenyl)sulfonyl-4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]anilino]acetic acid
CID 139690557
2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid
CID 63687300
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-phenylacetamide
CID 1472193
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
CID 100515862
2-[4-chloro-N-(2-methylsulfonylethylsulfonyl)anilino]acetic acid
CID 63245476

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid?
The IUPAC name of 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid (CID 174450460) is 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid.
What is the SMILES notation for 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid?
The canonical SMILES for 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid is CCC(=O)O.CCS(=O)(=O)O.O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1.O=C(S)c1ccc(O)cc1.
What is the InChIKey of 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid?
The InChIKey is HYMPMQBYADMRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO4S.C7H6O2S.C3H6O2.C2H6O3S/c15-10-1-5-12(6-2-10)17(9-14(18)19)22(20,21)13-7-3-11(16)4-8-13;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5;1-2-6(3,4)5/h1-8H,9H2,(H,18,19);1-4,8H,(H,9,10);2H2,1H3,(H,4,5);2H2,1H3,(H,3,4,5).
What are the key properties of 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid?
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid has a molecular weight of 698.62 g/mol, XLogP of 5.11, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)acetic acid;ethanesulfonic acid;4-hydroxybenzenecarbothioic S-acid;propanoic acid is sourced from PubChem (CID 174450460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).