2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C27H29N3O4S2 — CID 3108701

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4S2/c1-20(2)22-10-12-23(13-11-22)30(36(32,33)26-6-4-3-5-7-26)17-27(31)29-28-16-21-8-14-24(15-9-21)34-25-18-35-19-25/h3-16,20,25H,17-19H2,1-2H3,(H,29,31)
InChIKeyCTIZHTOIXWWYFS-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.65
Rot. Bonds10

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

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 3108701) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID3108701
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O4S2/c1-20(2)22-10-12-23(13-11-22)30(36(32,33)26-6-4-3-5-7-26)17-27(31)29-28-16-21-8-14-24(15-9-21)34-25-18-35-19-25/h3-16,20,25H,17-19H2,1-2H3,(H,29,31)
InChIKeyCTIZHTOIXWWYFS-UHFFFAOYSA-N
XLogP4.65
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.65
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)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
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-[(Z)-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 92649580
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126129272
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 4626255
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6277911
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 124542853
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 3108701) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is CC(C)c1ccc(N(CC(=O)NN=Cc2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is CTIZHTOIXWWYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-20(2)22-10-12-23(13-11-22)30(36(32,33)26-6-4-3-5-7-26)17-27(31)29-28-16-21-8-14-24(15-9-21)34-25-18-35-19-25/h3-16,20,25H,17-19H2,1-2H3,(H,29,31).
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 523.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3108701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).