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

C19H20N4O3S2 — CID 167959278

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)NCc3cccs3)cc2)N=N1
InChIInChI=1S/C19H20N4O3S2/c1-2-3-10-19(22-23-19)11-12-20-18(24)15-6-8-17(9-7-15)28(25,26)21-14-16-5-4-13-27-16/h1,4-9,13,21H,3,10-12,14H2,(H,20,24)
InChIKeyAAZJZXBYMKWWLL-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.92
Rot. Bonds10

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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide (PubChem CID 167959278) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
PubChem CID167959278
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)NCc3cccs3)cc2)N=N1
InChIInChI=1S/C19H20N4O3S2/c1-2-3-10-19(22-23-19)11-12-20-18(24)15-6-8-17(9-7-15)28(25,26)21-14-16-5-4-13-27-16/h1,4-9,13,21H,3,10-12,14H2,(H,20,24)
InChIKeyAAZJZXBYMKWWLL-UHFFFAOYSA-N
XLogP2.92
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119505533
N-ethoxy-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 60597755
N-cyclohexyl-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 3228850
4-(thiophen-2-ylmethylsulfamoyl)-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 47082947
N-[2-(methylamino)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 119499971
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 56547069
N-[2-[di(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 30480977
N-hexyl-4-(2-thiophen-2-ylethylsulfamoyl)benzamide
CID 30854127
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 119653300
N-[2-(methylamino)propyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120829635
N-[(1S,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428510
N-[(1R,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428507

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide (CID 167959278) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide is C#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)NCc3cccs3)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
The InChIKey is AAZJZXBYMKWWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-2-3-10-19(22-23-19)11-12-20-18(24)15-6-8-17(9-7-15)28(25,26)21-14-16-5-4-13-27-16/h1,4-9,13,21H,3,10-12,14H2,(H,20,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide has a molecular weight of 416.53 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 167959278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).