methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate

C13H19NO5S2 — CID 57142661

IUPACmethyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
SMILESCOC(=O)C(CCCS)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S2/c1-18-10-5-7-11(8-6-10)21(16,17)14-12(4-3-9-20)13(15)19-2/h5-8,12,14,20H,3-4,9H2,1-2H3
InChIKeyVKUZFTQDIHZJBZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.23
Rot. Bonds8

About methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate

methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate (PubChem CID 57142661) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
PubChem CID57142661
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Namemethyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate
SMILESCOC(=O)C(CCCS)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S2/c1-18-10-5-7-11(8-6-10)21(16,17)14-12(4-3-9-20)13(15)19-2/h5-8,12,14,20H,3-4,9H2,1-2H3
InChIKeyVKUZFTQDIHZJBZ-UHFFFAOYSA-N
XLogP1.23
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbutanoate
CID 22907030
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
methyl 2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]pent-4-ynoate
CID 10524866
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
4-methoxy-N-(3-sulfanylpropyl)benzenesulfonamide
CID 15895607
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate (CID 57142661) is methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate is COC(=O)C(CCCS)NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate?
The InChIKey is VKUZFTQDIHZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-18-10-5-7-11(8-6-10)21(16,17)14-12(4-3-9-20)13(15)19-2/h5-8,12,14,20H,3-4,9H2,1-2H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate?
methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate has a molecular weight of 333.43 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)sulfonylamino]-5-sulfanylpentanoate is sourced from PubChem (CID 57142661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).