5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C14H14N2O3S2 — CID 63823824

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C14H14N2O3S2/c1-11-4-5-12(3-2-6-17)7-14(11)21(18,19)16-8-13-9-20-10-15-13/h4-5,7,9-10,16-17H,6,8H2,1H3
InChIKeyFUJURDUUZJPSSO-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.27
Rot. Bonds4

About 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 63823824) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID63823824
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C14H14N2O3S2/c1-11-4-5-12(3-2-6-17)7-14(11)21(18,19)16-8-13-9-20-10-15-13/h4-5,7,9-10,16-17H,6,8H2,1H3
InChIKeyFUJURDUUZJPSSO-UHFFFAOYSA-N
XLogP1.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
CID 83206040
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
3-chloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458302
5-chloro-2-methoxy-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 110717401
5-methyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 55260464
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
5-amino-2-fluoro-3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 80645779

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 63823824) is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)NCc1cscn1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is FUJURDUUZJPSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-11-4-5-12(3-2-6-17)7-14(11)21(18,19)16-8-13-9-20-10-15-13/h4-5,7,9-10,16-17H,6,8H2,1H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63823824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).