N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide

C23H25N5O4S — CID 146067507

IUPACN-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnn3c2COC2(CCN(S(=O)(=O)c4ccccc4)C2)C3)c1
InChIInChI=1S/C23H25N5O4S/c1-17-6-5-7-18(12-17)22(29)24-13-20-21-14-32-23(16-28(21)26-25-20)10-11-27(15-23)33(30,31)19-8-3-2-4-9-19/h2-9,12H,10-11,13-16H2,1H3,(H,24,29)
InChIKeyWXYZUXBNECAVSF-UHFFFAOYSA-N
MW467.55 g/mol
LogP1.88
Rot. Bonds5

About N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide

N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide (PubChem CID 146067507) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
PubChem CID146067507
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2nnn3c2COC2(CCN(S(=O)(=O)c4ccccc4)C2)C3)c1
InChIInChI=1S/C23H25N5O4S/c1-17-6-5-7-18(12-17)22(29)24-13-20-21-14-32-23(16-28(21)26-25-20)10-11-27(15-23)33(30,31)19-8-3-2-4-9-19/h2-9,12H,10-11,13-16H2,1H3,(H,24,29)
InChIKeyWXYZUXBNECAVSF-UHFFFAOYSA-N
XLogP1.88
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide (CID 146067507) is N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2nnn3c2COC2(CCN(S(=O)(=O)c4ccccc4)C2)C3)c1.
What is the InChIKey of N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
The InChIKey is WXYZUXBNECAVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-17-6-5-7-18(12-17)22(29)24-13-20-21-14-32-23(16-28(21)26-25-20)10-11-27(15-23)33(30,31)19-8-3-2-4-9-19/h2-9,12H,10-11,13-16H2,1H3,(H,24,29).
What are the key properties of N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide?
N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide has a molecular weight of 467.55 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(benzenesulfonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 146067507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).