(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid

C20H20Cl3NO4S2 — CID 87986762

IUPAC(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
SMILESCC(C(=O)O)C(=S)CC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl3NO4S2/c1-12(3-10-19(29)13(2)20(25)26)24(18-11-15(22)6-9-17(18)23)30(27,28)16-7-4-14(21)5-8-16/h4-9,11-13H,3,10H2,1-2H3,(H,25,26)/t12-,13?/m1/s1
InChIKeySDRNOYXEAJVALE-PZORYLMUSA-N
MW508.88 g/mol
LogP6.10
Rot. Bonds9

About (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid

(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid (PubChem CID 87986762) has the molecular formula C20H20Cl3NO4S2 and a molecular weight of 508.88 g/mol. Its IUPAC name is (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid.

Molecular Properties

Compound Name(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
PubChem CID87986762
Molecular FormulaC20H20Cl3NO4S2
Molecular Weight508.88 g/mol
Exact Mass506.99
IUPAC Name(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid
SMILESCC(C(=O)O)C(=S)CC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl3NO4S2/c1-12(3-10-19(29)13(2)20(25)26)24(18-11-15(22)6-9-17(18)23)30(27,28)16-7-4-14(21)5-8-16/h4-9,11-13H,3,10H2,1-2H3,(H,25,26)/t12-,13?/m1/s1
InChIKeySDRNOYXEAJVALE-PZORYLMUSA-N
XLogP6.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
tert-butyl 5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexanoate
CID 22275971
(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-3-sulfanylhexanoic acid
CID 87985860
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
CID 23401698
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexan-2-yl]-1,3-thiazolidine-2-carboxylic acid
CID 23401665
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
N-[5-(azetidin-1-ylsulfonyl)pentan-2-yl]-4-chloro-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 22275403
methyl 3-[(4R)-4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-2-carboxylate
CID 23401667
2-(2,4,5-trichloro-N-(4-chlorophenyl)sulfonylanilino)propanoic acid
CID 50895404
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-thiomorpholin-4-ylsulfonylpentan-2-yl]benzenesulfonamide
CID 23401680

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid?
The IUPAC name of (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid (CID 87986762) is (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid.
What is the SMILES notation for (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid?
The canonical SMILES for (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid is CC(C(=O)O)C(=S)CC[C@@H](C)N(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid?
The InChIKey is SDRNOYXEAJVALE-PZORYLMUSA-N. The full InChI is InChI=1S/C20H20Cl3NO4S2/c1-12(3-10-19(29)13(2)20(25)26)24(18-11-15(22)6-9-17(18)23)30(27,28)16-7-4-14(21)5-8-16/h4-9,11-13H,3,10H2,1-2H3,(H,25,26)/t12-,13?/m1/s1.
What are the key properties of (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid?
(6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid has a molecular weight of 508.88 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)-2-methyl-3-sulfanylideneheptanoic acid is sourced from PubChem (CID 87986762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).