3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide

C17H20ClN3O3S — CID 146152886

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(Cl)cc(S(=O)(=O)CC)c2)N=N1
InChIInChI=1S/C17H20ClN3O3S/c1-3-5-7-17(20-21-17)8-6-16(22)19-12-13-9-14(18)11-15(10-13)25(23,24)4-2/h1,9-11H,4-8,12H2,2H3,(H,19,22)
InChIKeyBGQZTSPVRUSSIW-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.11
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide (PubChem CID 146152886) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
PubChem CID146152886
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(Cl)cc(S(=O)(=O)CC)c2)N=N1
InChIInChI=1S/C17H20ClN3O3S/c1-3-5-7-17(20-21-17)8-6-16(22)19-12-13-9-14(18)11-15(10-13)25(23,24)4-2/h1,9-11H,4-8,12H2,2H3,(H,19,22)
InChIKeyBGQZTSPVRUSSIW-UHFFFAOYSA-N
XLogP3.11
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
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methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
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3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide (CID 146152886) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2cc(Cl)cc(S(=O)(=O)CC)c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide?
The InChIKey is BGQZTSPVRUSSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-3-5-7-17(20-21-17)8-6-16(22)19-12-13-9-14(18)11-15(10-13)25(23,24)4-2/h1,9-11H,4-8,12H2,2H3,(H,19,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide has a molecular weight of 381.89 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 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-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 146152886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).