2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C18H20ClN3O4S2 — CID 6037281

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C18H20ClN3O4S2/c1-22(28(24,25)15-8-9-17(26-2)16(19)10-15)12-18(23)21-20-11-13-4-6-14(27-3)7-5-13/h4-11H,12H2,1-3H3,(H,21,23)/b20-11-
InChIKeyNLQKGLFPBKRVPQ-JAIQZWGSSA-N
MW441.96 g/mol
LogP2.84
Rot. Bonds8

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 6037281) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID6037281
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C18H20ClN3O4S2/c1-22(28(24,25)15-8-9-17(26-2)16(19)10-15)12-18(23)21-20-11-13-4-6-14(27-3)7-5-13/h4-11H,12H2,1-3H3,(H,21,23)/b20-11-
InChIKeyNLQKGLFPBKRVPQ-JAIQZWGSSA-N
XLogP2.84
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 5217323
N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 92908846
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 4679421
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 92511381
N-[(3-hydroxyphenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3691691
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135816226
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92917363
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3330810
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92511275
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45371831
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135598985
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 4035968

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 6037281) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(SC)cc2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is NLQKGLFPBKRVPQ-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-22(28(24,25)15-8-9-17(26-2)16(19)10-15)12-18(23)21-20-11-13-4-6-14(27-3)7-5-13/h4-11H,12H2,1-3H3,(H,21,23)/b20-11-.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 441.96 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6037281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).