N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

C20H23N3O3S2 — CID 5099990

IUPACN-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCSc1ccc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-27-18-10-8-16(9-11-18)15-21-22-20(24)17-6-5-7-19(14-17)28(25,26)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,22,24)
InChIKeyUXXNJSIIGCNDFM-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.35
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide

N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 5099990) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID5099990
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
SMILESCSc1ccc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-27-18-10-8-16(9-11-18)15-21-22-20(24)17-6-5-7-19(14-17)28(25,26)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,22,24)
InChIKeyUXXNJSIIGCNDFM-UHFFFAOYSA-N
XLogP3.35
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.35
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

N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589477
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8972352
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide (CID 5099990) is N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is CSc1ccc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is UXXNJSIIGCNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-27-18-10-8-16(9-11-18)15-21-22-20(24)17-6-5-7-19(14-17)28(25,26)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,22,24).
What are the key properties of N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide?
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 417.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5099990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).