3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide

C19H24N4O4S — CID 167973790

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)N=N1
InChIInChI=1S/C19H24N4O4S/c1-2-3-9-19(21-22-19)10-8-18(24)20-15-16-6-4-5-7-17(16)28(25,26)23-11-13-27-14-12-23/h1,4-7H,3,8-15H2,(H,20,24)
InChIKeyXSHINBPXWWIVDW-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.68
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide (PubChem CID 167973790) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
PubChem CID167973790
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)N=N1
InChIInChI=1S/C19H24N4O4S/c1-2-3-9-19(21-22-19)10-8-18(24)20-15-16-6-4-5-7-17(16)28(25,26)23-11-13-27-14-12-23/h1,4-7H,3,8-15H2,(H,20,24)
InChIKeyXSHINBPXWWIVDW-UHFFFAOYSA-N
XLogP1.68
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 31515582
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 24666189
2-(benzotriazol-1-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582303
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582298
2-[methyl-[2-[(2-morpholin-4-ylsulfonylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913244
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 42954505
6-methyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 18149126
4-(aminomethyl)-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]oxane-4-carboxamide
CID 120920802
2-(difluoromethoxy)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 30955346
2-chloro-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 33308662
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24584059

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide (CID 167973790) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is XSHINBPXWWIVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-2-3-9-19(21-22-19)10-8-18(24)20-15-16-6-4-5-7-17(16)28(25,26)23-11-13-27-14-12-23/h1,4-7H,3,8-15H2,(H,20,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 404.49 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 167973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).