2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate

C13H16N2O5S — CID 83206040

IUPAC2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NCCOC(N)=O
InChIInChI=1S/C13H16N2O5S/c1-10-4-5-11(3-2-7-16)9-12(10)21(18,19)15-6-8-20-13(14)17/h4-5,9,15-16H,6-8H2,1H3,(H2,14,17)
InChIKeyPDCAAQGSWJQCGC-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.29
Rot. Bonds5

About 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate

2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate (PubChem CID 83206040) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
PubChem CID83206040
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NCCOC(N)=O
InChIInChI=1S/C13H16N2O5S/c1-10-4-5-11(3-2-7-16)9-12(10)21(18,19)15-6-8-20-13(14)17/h4-5,9,15-16H,6-8H2,1H3,(H2,14,17)
InChIKeyPDCAAQGSWJQCGC-UHFFFAOYSA-N
XLogP-0.29
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
CID 61299363
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63823824
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
2-[(5-amino-2-fluoro-4-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202296

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate?
The IUPAC name of 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate (CID 83206040) is 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate.
What is the SMILES notation for 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate?
The canonical SMILES for 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate is Cc1ccc(C#CCO)cc1S(=O)(=O)NCCOC(N)=O.
What is the InChIKey of 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate?
The InChIKey is PDCAAQGSWJQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10-4-5-11(3-2-7-16)9-12(10)21(18,19)15-6-8-20-13(14)17/h4-5,9,15-16H,6-8H2,1H3,(H2,14,17).
What are the key properties of 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate?
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate has a molecular weight of 312.35 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate is sourced from PubChem (CID 83206040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).