2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C20H18ClN3O3S2 — CID 94838129

IUPAC2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N\NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18ClN3O3S2/c1-15-11-12-28-19(15)13-22-23-20(25)14-24(17-9-7-16(21)8-10-17)29(26,27)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,25)/b22-13-
InChIKeyKEOQBKQYIQJSHE-XKZIYDEJSA-N
MW447.97 g/mol
LogP4.06
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 94838129) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID94838129
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N\NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18ClN3O3S2/c1-15-11-12-28-19(15)13-22-23-20(25)14-24(17-9-7-16(21)8-10-17)29(26,27)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,25)/b22-13-
InChIKeyKEOQBKQYIQJSHE-XKZIYDEJSA-N
XLogP4.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[N-(benzenesulfonyl)anilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838040
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 92661504
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126141676
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 94838117
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 126035504
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126190051
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5335834
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126125543

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 94838129) is 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1/C=N\NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is KEOQBKQYIQJSHE-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-15-11-12-28-19(15)13-22-23-20(25)14-24(17-9-7-16(21)8-10-17)29(26,27)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,25)/b22-13-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 447.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 94838129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).