methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate

C14H18ClN3O3S2 — CID 19863027

IUPACmethyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NSC(=O)N2CCCCN2)ccc1Cl
InChIInChI=1S/C14H18ClN3O3S2/c1-21-13(19)9-22-12-8-10(4-5-11(12)15)17-23-14(20)18-7-3-2-6-16-18/h4-5,8,16-17H,2-3,6-7,9H2,1H3
InChIKeyVEZDEWMBONJKKI-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate

methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate (PubChem CID 19863027) has the molecular formula C14H18ClN3O3S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate
PubChem CID19863027
Molecular FormulaC14H18ClN3O3S2
Molecular Weight375.90 g/mol
Exact Mass375.05
IUPAC Namemethyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NSC(=O)N2CCCCN2)ccc1Cl
InChIInChI=1S/C14H18ClN3O3S2/c1-21-13(19)9-22-12-8-10(4-5-11(12)15)17-23-14(20)18-7-3-2-6-16-18/h4-5,8,16-17H,2-3,6-7,9H2,1H3
InChIKeyVEZDEWMBONJKKI-UHFFFAOYSA-N
XLogP3.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-chloro-5-(diazinan-1-ylsulfanylcarbonylamino)-4-fluorophenyl]sulfanylacetate
CID 101198907
pentyl 2-[2-chloro-5-(diazinane-1-carbothioylamino)-4-fluorophenyl]sulfanylacetate
CID 14622846
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
(2-oxo-2-piperidin-1-ylethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 55313686
propan-2-yl diazepane-1-carboxylate
CID 142097797
methyl 2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]-[2-(4-methylpiperazin-1-yl)ethyl]amino]acetate
CID 100691762
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
methyl 2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylacetate
CID 63807317
ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate
CID 54555929
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate
CID 67480959
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate (CID 19863027) is methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate is COC(=O)CSc1cc(NSC(=O)N2CCCCN2)ccc1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate?
The InChIKey is VEZDEWMBONJKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S2/c1-21-13(19)9-22-12-8-10(4-5-11(12)15)17-23-14(20)18-7-3-2-6-16-18/h4-5,8,16-17H,2-3,6-7,9H2,1H3.
What are the key properties of methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate?
methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate has a molecular weight of 375.90 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-(diazinane-1-carbonylsulfanylamino)phenyl]sulfanylacetate is sourced from PubChem (CID 19863027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).