2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C24H22ClN3O4S2 — CID 6883503

IUPAC2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC2CSC2)cc1
InChIInChI=1S/C24H22ClN3O4S2/c25-19-5-4-6-20(13-19)28(34(30,31)23-7-2-1-3-8-23)15-24(29)27-26-14-18-9-11-21(12-10-18)32-22-16-33-17-22/h1-14,22H,15-17H2,(H,27,29)/b26-14+
InChIKeyOKFCHLMLSWVCNQ-VULFUBBASA-N
MW516.04 g/mol
LogP4.18
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 6883503) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID6883503
Molecular FormulaC24H22ClN3O4S2
Molecular Weight516.04 g/mol
Exact Mass515.07
IUPAC Name2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC2CSC2)cc1
InChIInChI=1S/C24H22ClN3O4S2/c25-19-5-4-6-20(13-19)28(34(30,31)23-7-2-1-3-8-23)15-24(29)27-26-14-18-9-11-21(12-10-18)32-22-16-33-17-22/h1-14,22H,15-17H2,(H,27,29)/b26-14+
InChIKeyOKFCHLMLSWVCNQ-VULFUBBASA-N
XLogP4.18
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.18
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-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126125629
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3914152
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 126031965
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6876753
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838395
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 126140562
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126153493
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126131461

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 6883503) is 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC2CSC2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is OKFCHLMLSWVCNQ-VULFUBBASA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c25-19-5-4-6-20(13-19)28(34(30,31)23-7-2-1-3-8-23)15-24(29)27-26-14-18-9-11-21(12-10-18)32-22-16-33-17-22/h1-14,22H,15-17H2,(H,27,29)/b26-14+.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 516.04 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6883503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).