N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide

C21H21Cl2N4O4S3+ — CID 57361821

About N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide

N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide (PubChem CID 57361821) has the molecular formula C21H21Cl2N4O4S3+ and a molecular weight of 560.53 g/mol. Its IUPAC name is N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide.

Molecular Properties

• Compound Name: N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide
• PubChem CID: 57361821
• Molecular Formula: C21H21Cl2N4O4S3+
• Molecular Weight: 560.53 g/mol
• Exact Mass: 559.01
• IUPAC Name: N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide
• SMILES: [H]/N=C(/N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)c(Cl)cc1S)[n+]1ccc(N(C)C)cc1
• InChI: InChI=1S/C21H20Cl2N4O4S3/c1-14-12-20(19(32)13-18(14)23)34(30,31)27(33(28,29)17-6-4-15(22)5-7-17)21(24)26-10-8-16(9-11-26)25(2)3/h4-13,24H,1-3H3/p+1/b24-21+
• InChIKey: JPEWIQKDGKPKAP-DARPEHSRSA-O
• XLogP: 3.81
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide?

The IUPAC name of N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide (CID 57361821) is N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide.

What is the SMILES notation for N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide?

The canonical SMILES for N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide is [H]/N=C(/N(S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)c(Cl)cc1S)[n+]1ccc(N(C)C)cc1.

What is the InChIKey of N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide?

The InChIKey is JPEWIQKDGKPKAP-DARPEHSRSA-O. The full InChI is InChI=1S/C21H20Cl2N4O4S3/c1-14-12-20(19(32)13-18(14)23)34(30,31)27(33(28,29)17-6-4-15(22)5-7-17)21(24)26-10-8-16(9-11-26)25(2)3/h4-13,24H,1-3H3/p+1/b24-21+.

What are the key properties of N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide?

N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide has a molecular weight of 560.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-N-(4-chlorophenyl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidamide is sourced from PubChem (CID 57361821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).