3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide

C15H18N4O3S — CID 167985239

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(NS(C)(=O)=O)cc2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-3-4-10-15(18-19-15)11-9-14(20)16-12-5-7-13(8-6-12)17-23(2,21)22/h1,5-8,17H,4,9-11H2,2H3,(H,16,20)
InChIKeyWDQUGUYVICGWLT-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.35
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide (PubChem CID 167985239) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
PubChem CID167985239
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(NS(C)(=O)=O)cc2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-3-4-10-15(18-19-15)11-9-14(20)16-12-5-7-13(8-6-12)17-23(2,21)22/h1,5-8,17H,4,9-11H2,2H3,(H,16,20)
InChIKeyWDQUGUYVICGWLT-UHFFFAOYSA-N
XLogP2.35
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.35
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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
N-[4-(methanesulfonamido)phenyl]-4-methylpentanamide
CID 29357603
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
CID 166409456
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 166417842
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide (CID 167985239) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide is C#CCCC1(CCC(=O)Nc2ccc(NS(C)(=O)=O)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is WDQUGUYVICGWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-4-10-15(18-19-15)11-9-14(20)16-12-5-7-13(8-6-12)17-23(2,21)22/h1,5-8,17H,4,9-11H2,2H3,(H,16,20).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 334.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 167985239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).