methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate

C21H24N2O4S — CID 102079478

IUPACmethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate
SMILESCOC(=O)/C=C1/CC(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CCN1
InChIInChI=1S/C21H24N2O4S/c1-16-8-10-19(11-9-16)28(25,26)23-13-12-22-18(15-21(24)27-2)14-20(23)17-6-4-3-5-7-17/h3-11,15,20,22H,12-14H2,1-2H3/b18-15-
InChIKeyRVJZLCGMTPJNSQ-SDXDJHTJSA-N
MW400.50 g/mol
LogP2.78
Rot. Bonds4

About methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate

methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate (PubChem CID 102079478) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate
PubChem CID102079478
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate
SMILESCOC(=O)/C=C1/CC(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CCN1
InChIInChI=1S/C21H24N2O4S/c1-16-8-10-19(11-9-16)28(25,26)23-13-12-22-18(15-21(24)27-2)14-20(23)17-6-4-3-5-7-17/h3-11,15,20,22H,12-14H2,1-2H3/b18-15-
InChIKeyRVJZLCGMTPJNSQ-SDXDJHTJSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate (CID 102079478) is methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate is COC(=O)/C=C1/CC(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)CCN1.
What is the InChIKey of methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate?
The InChIKey is RVJZLCGMTPJNSQ-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16-8-10-19(11-9-16)28(25,26)23-13-12-22-18(15-21(24)27-2)14-20(23)17-6-4-3-5-7-17/h3-11,15,20,22H,12-14H2,1-2H3/b18-15-.
What are the key properties of methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate?
methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate has a molecular weight of 400.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-7-phenyl-1,4-diazepan-5-ylidene]acetate is sourced from PubChem (CID 102079478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).