2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine

C15H20N4O4S — CID 70091475

IUPAC2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine
SMILESCCC(N=C(N)N)[C@H]1C(=O)N(C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N4O4S/c1-3-11(18-15(16)17)12-13(21)19(9(2)20)14(12)24(22,23)10-7-5-4-6-8-10/h4-8,11-12,14H,3H2,1-2H3,(H4,16,17,18)/t11?,12-,14+/m0/s1
InChIKeyPUYKWWGRDWOXIK-VBVNFKHJSA-N
MW352.42 g/mol
LogP-0.16
Rot. Bonds5

About 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine

2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine (PubChem CID 70091475) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine
PubChem CID70091475
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine
SMILESCCC(N=C(N)N)[C@H]1C(=O)N(C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N4O4S/c1-3-11(18-15(16)17)12-13(21)19(9(2)20)14(12)24(22,23)10-7-5-4-6-8-10/h4-8,11-12,14H,3H2,1-2H3,(H4,16,17,18)/t11?,12-,14+/m0/s1
InChIKeyPUYKWWGRDWOXIK-VBVNFKHJSA-N
XLogP-0.16
TPSA135.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3S)-4-(benzenesulfonyl)-2-hydroxy-5-oxo-3-propylpyrrolidin-1-yl]butanamide
CID 154988425
1-(diaminomethylideneamino)propyl-(1,3-dioxoisoindol-2-yl)carbamic acid
CID 155269480
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate
CID 11323859
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
CID 87962131
N'-(benzenesulfonyl)ethanimidamide
CID 3716690
2-(benzenesulfonyl)-1-phenyl-2-propylsulfanylethanone
CID 163366194
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
1-(diaminomethylidene)-2-(1-phenylpropyl)guanidine
CID 15411052
2-(phenylsulfonimidoyl)butanoic acid
CID 86629473

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine?
The IUPAC name of 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine (CID 70091475) is 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine?
The canonical SMILES for 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine is CCC(N=C(N)N)[C@H]1C(=O)N(C(C)=O)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine?
The InChIKey is PUYKWWGRDWOXIK-VBVNFKHJSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-3-11(18-15(16)17)12-13(21)19(9(2)20)14(12)24(22,23)10-7-5-4-6-8-10/h4-8,11-12,14H,3H2,1-2H3,(H4,16,17,18)/t11?,12-,14+/m0/s1.
What are the key properties of 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine?
2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine has a molecular weight of 352.42 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]guanidine is sourced from PubChem (CID 70091475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).