N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide

C15H18N4O3S — CID 167910678

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(NS(C)(=O)=O)cc2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-3-4-9-15(18-19-15)10-11-16-14(20)12-5-7-13(8-6-12)17-23(2,21)22/h1,5-8,17H,4,9-11H2,2H3,(H,16,20)
InChIKeyOZLYZYGDANLKTK-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.75
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide (PubChem CID 167910678) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
PubChem CID167910678
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(NS(C)(=O)=O)cc2)N=N1
InChIInChI=1S/C15H18N4O3S/c1-3-4-9-15(18-19-15)10-11-16-14(20)12-5-7-13(8-6-12)17-23(2,21)22/h1,5-8,17H,4,9-11H2,2H3,(H,16,20)
InChIKeyOZLYZYGDANLKTK-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 166416708
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 166429643
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 167959278
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 167765934
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
CID 108924285
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide (CID 167910678) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide is C#CCCC1(CCNC(=O)c2ccc(NS(C)(=O)=O)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is OZLYZYGDANLKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-4-9-15(18-19-15)10-11-16-14(20)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 N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 334.40 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 167910678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).