N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide

C14H18N2O3S — CID 103528408

IUPACN-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(S(N)(=O)=O)ccc1C
InChIInChI=1S/C14H18N2O3S/c1-4-6-11(5-2)16-14(17)13-9-12(20(15,18)19)8-7-10(13)3/h2,7-9,11H,4,6H2,1,3H3,(H,16,17)(H2,15,18,19)
InChIKeyVQLBNTWNASJTED-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.17
Rot. Bonds5

About N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide

N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide (PubChem CID 103528408) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
PubChem CID103528408
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(S(N)(=O)=O)ccc1C
InChIInChI=1S/C14H18N2O3S/c1-4-6-11(5-2)16-14(17)13-9-12(20(15,18)19)8-7-10(13)3/h2,7-9,11H,4,6H2,1,3H3,(H,16,17)(H2,15,18,19)
InChIKeyVQLBNTWNASJTED-UHFFFAOYSA-N
XLogP1.17
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 46522108
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485
2-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 46651162
2-methyl-N-(6-methylheptan-2-yl)-5-sulfamoylbenzamide
CID 46515920
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
N-hex-1-yn-3-yl-4-methylthiophene-3-carboxamide
CID 103529071
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide
CID 114418677
2-fluoro-N-hex-1-yn-3-yl-3-methylbenzamide
CID 103528693
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide?
The IUPAC name of N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide (CID 103528408) is N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide?
The canonical SMILES for N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide is C#CC(CCC)NC(=O)c1cc(S(N)(=O)=O)ccc1C.
What is the InChIKey of N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide?
The InChIKey is VQLBNTWNASJTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-6-11(5-2)16-14(17)13-9-12(20(15,18)19)8-7-10(13)3/h2,7-9,11H,4,6H2,1,3H3,(H,16,17)(H2,15,18,19).
What are the key properties of N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide?
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide has a molecular weight of 294.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide is sourced from PubChem (CID 103528408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).