2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid

C17H15Cl2NO3S2 — CID 139781682

IUPAC2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid
SMILESCC(C)c1ccc(NC(=O)c2c(S)c(S)c(Cl)c(Cl)c2C(=O)O)cc1
InChIInChI=1S/C17H15Cl2NO3S2/c1-7(2)8-3-5-9(6-4-8)20-16(21)11-10(17(22)23)12(18)13(19)15(25)14(11)24/h3-7,24-25H,1-2H3,(H,20,21)(H,22,23)
InChIKeyRKFOOEZZTSHEEY-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.64
Rot. Bonds4

About 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid

2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid (PubChem CID 139781682) has the molecular formula C17H15Cl2NO3S2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid.

Molecular Properties

Compound Name2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid
PubChem CID139781682
Molecular FormulaC17H15Cl2NO3S2
Molecular Weight416.35 g/mol
Exact Mass414.99
IUPAC Name2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid
SMILESCC(C)c1ccc(NC(=O)c2c(S)c(S)c(Cl)c(Cl)c2C(=O)O)cc1
InChIInChI=1S/C17H15Cl2NO3S2/c1-7(2)8-3-5-9(6-4-8)20-16(21)11-10(17(22)23)12(18)13(19)15(25)14(11)24/h3-7,24-25H,1-2H3,(H,20,21)(H,22,23)
InChIKeyRKFOOEZZTSHEEY-UHFFFAOYSA-N
XLogP5.64
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic 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

4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
3-[(4-propan-2-ylphenyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369073
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 13059785
2-[[4-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 22784525
2-amino-6-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 18069728
3-amino-2-chloro-N-(4-propan-2-ylphenyl)benzamide
CID 115930102
2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 88891408
2,4-dimethyl-6-oxo-N-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carboxamide
CID 136890119
4-[(4-propan-2-ylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270695
4-[(4-propan-2-ylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 115730066

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid?
The IUPAC name of 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid (CID 139781682) is 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid.
What is the SMILES notation for 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid?
The canonical SMILES for 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid is CC(C)c1ccc(NC(=O)c2c(S)c(S)c(Cl)c(Cl)c2C(=O)O)cc1.
What is the InChIKey of 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid?
The InChIKey is RKFOOEZZTSHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S2/c1-7(2)8-3-5-9(6-4-8)20-16(21)11-10(17(22)23)12(18)13(19)15(25)14(11)24/h3-7,24-25H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid?
2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid has a molecular weight of 416.35 g/mol, XLogP of 5.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-[(4-propan-2-ylphenyl)carbamoyl]-4,5-bis(sulfanyl)benzoic acid is sourced from PubChem (CID 139781682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).