5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid

C22H21ClN2O5S2 — CID 24883246

IUPAC5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(C(=O)O)cs2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H21ClN2O5S2/c1-14-6-8-18(9-7-14)32(29,30)25(20-5-3-4-19(23)15(20)2)12-21(26)24-11-17-10-16(13-31-17)22(27)28/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyLTQZKIAOOGZVDE-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.23
Rot. Bonds8

About 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid

5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid (PubChem CID 24883246) has the molecular formula C22H21ClN2O5S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
PubChem CID24883246
Molecular FormulaC22H21ClN2O5S2
Molecular Weight493.01 g/mol
Exact Mass492.06
IUPAC Name5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(C(=O)O)cs2)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H21ClN2O5S2/c1-14-6-8-18(9-7-14)32(29,30)25(20-5-3-4-19(23)15(20)2)12-21(26)24-11-17-10-16(13-31-17)22(27)28/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyLTQZKIAOOGZVDE-UHFFFAOYSA-N
XLogP4.23
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 58009553
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propylacetamide
CID 53279464
3-[3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]propanoic acid
CID 24883247
3-[[[2-(N-(4-acetylphenyl)sulfonyl-3-chloro-2-methylanilino)acetyl]amino]methyl]benzoic acid
CID 58009556
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-nitrosophenyl)methyl]acetamide
CID 89196822
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
(E)-3-[4-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 58009433
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3,4-dimethylphenyl)acetamide
CID 30172682
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methylbutyl)acetamide
CID 58009611
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2-methylphenyl)methyl]acetamide
CID 1337995

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid (CID 24883246) is 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(C(=O)O)cs2)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid?
The InChIKey is LTQZKIAOOGZVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S2/c1-14-6-8-18(9-7-14)32(29,30)25(20-5-3-4-19(23)15(20)2)12-21(26)24-11-17-10-16(13-31-17)22(27)28/h3-10,13H,11-12H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid?
5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid has a molecular weight of 493.01 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 24883246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).