N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide

C12H14N2O3S2 — CID 113240176

IUPACN-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
SMILESC#CCSCCNC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H14N2O3S2/c1-2-7-18-8-6-14-12(15)10-4-3-5-11(9-10)19(13,16)17/h1,3-5,9H,6-8H2,(H,14,15)(H2,13,16,17)
InChIKeyPOWUEMYOXGAQLW-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.43
Rot. Bonds6

About N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide

N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide (PubChem CID 113240176) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
PubChem CID113240176
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
SMILESC#CCSCCNC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H14N2O3S2/c1-2-7-18-8-6-14-12(15)10-4-3-5-11(9-10)19(13,16)17/h1,3-5,9H,6-8H2,(H,14,15)(H2,13,16,17)
InChIKeyPOWUEMYOXGAQLW-UHFFFAOYSA-N
XLogP0.43
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-ethyl-3-sulfamoylbenzamide
CID 43089872
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
3-methyl-5-(2-prop-2-ynylsulfanylethylcarbamoyl)benzenesulfonyl chloride
CID 106428451
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103733947
N-but-3-yn-2-yl-3-sulfamoylbenzamide
CID 114390083
N-(2-benzylsulfanylethyl)-3-(ethylsulfamoyl)benzamide
CID 32965738
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide (CID 113240176) is N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide is C#CCSCCNC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide?
The InChIKey is POWUEMYOXGAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-2-7-18-8-6-14-12(15)10-4-3-5-11(9-10)19(13,16)17/h1,3-5,9H,6-8H2,(H,14,15)(H2,13,16,17).
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide?
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide has a molecular weight of 298.39 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide is sourced from PubChem (CID 113240176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).