2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C25H24ClN3O4S2 — CID 3616947

IUPAC2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NN=Cc1ccc(OC2CSC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24ClN3O4S2/c1-18-13-20(26)9-12-24(18)29(35(31,32)23-5-3-2-4-6-23)15-25(30)28-27-14-19-7-10-21(11-8-19)33-22-16-34-17-22/h2-14,22H,15-17H2,1H3,(H,28,30)
InChIKeyUPFKIAFDYBPZSD-UHFFFAOYSA-N
MW530.07 g/mol
LogP4.49
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 3616947) has the molecular formula C25H24ClN3O4S2 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID3616947
Molecular FormulaC25H24ClN3O4S2
Molecular Weight530.07 g/mol
Exact Mass529.09
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NN=Cc1ccc(OC2CSC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24ClN3O4S2/c1-18-13-20(26)9-12-24(18)29(35(31,32)23-5-3-2-4-6-23)15-25(30)28-27-14-19-7-10-21(11-8-19)33-22-16-34-17-22/h2-14,22H,15-17H2,1H3,(H,28,30)
InChIKeyUPFKIAFDYBPZSD-UHFFFAOYSA-N
XLogP4.49
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.07
LogP ≤ 54.49
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-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6876753
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3914152
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838395
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 43878661
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838410
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 92661254
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879462
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191378

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 3616947) is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is Cc1cc(Cl)ccc1N(CC(=O)NN=Cc1ccc(OC2CSC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is UPFKIAFDYBPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S2/c1-18-13-20(26)9-12-24(18)29(35(31,32)23-5-3-2-4-6-23)15-25(30)28-27-14-19-7-10-21(11-8-19)33-22-16-34-17-22/h2-14,22H,15-17H2,1H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 530.07 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3616947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).