2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide

C12H15N3O3S — CID 78909532

IUPAC2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESC#CCNCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15N3O3S/c1-2-7-14-9-12(16)15-8-10-3-5-11(6-4-10)19(13,17)18/h1,3-6,14H,7-9H2,(H,15,16)(H2,13,17,18)
InChIKeyRDQWQFZOCPZCSU-UHFFFAOYSA-N
MW281.34 g/mol
LogP-0.83
Rot. Bonds6

About 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide

2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide (PubChem CID 78909532) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide
PubChem CID78909532
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide
SMILESC#CCNCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15N3O3S/c1-2-7-14-9-12(16)15-8-10-3-5-11(6-4-10)19(13,17)18/h1,3-6,14H,7-9H2,(H,15,16)(H2,13,17,18)
InChIKeyRDQWQFZOCPZCSU-UHFFFAOYSA-N
XLogP-0.83
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
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

2-amino-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]acetamide
CID 10756624
2-(butan-2-ylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 60652957
2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
CID 78915789
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938
N-[(4-sulfamoylphenyl)methyl]-2-(1,2,5-trimethylpyrrol-3-yl)acetamide
CID 110773672
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512355
3,5-dimethyl-N-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]benzamide
CID 2468601
N-[(4-sulfamoylphenyl)methyl]hexanamide
CID 3562284
N-[(1-methylpyrrol-3-yl)methyl]-2-(prop-2-ynylamino)acetamide
CID 106390836
N-[(4-sulfamoylphenyl)methyl]heptanamide
CID 4072326
2-(4-aminotriazol-2-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 112521930
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The IUPAC name of 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide (CID 78909532) is 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The canonical SMILES for 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide is C#CCNCC(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide?
The InChIKey is RDQWQFZOCPZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-7-14-9-12(16)15-8-10-3-5-11(6-4-10)19(13,17)18/h1,3-6,14H,7-9H2,(H,15,16)(H2,13,17,18).
What are the key properties of 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide?
2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide has a molecular weight of 281.34 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide is sourced from PubChem (CID 78909532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).