4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide

C21H20N4O5S — CID 130448485

IUPAC4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2cccc3c2OCC(=O)N3)n1
InChIInChI=1S/C21H20N4O5S/c1-21(2)16(11-6-8-12(9-7-11)31(22,27)28)17(21)19-24-20(30-25-19)13-4-3-5-14-18(13)29-10-15(26)23-14/h3-9,16-17H,10H2,1-2H3,(H,23,26)(H2,22,27,28)/t16-,17+/m0/s1
InChIKeyFXJLIDRPVNMAQO-DLBZAZTESA-N
MW440.48 g/mol
LogP2.62
Rot. Bonds4

About 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide

4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide (PubChem CID 130448485) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
PubChem CID130448485
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2cccc3c2OCC(=O)N3)n1
InChIInChI=1S/C21H20N4O5S/c1-21(2)16(11-6-8-12(9-7-11)31(22,27)28)17(21)19-24-20(30-25-19)13-4-3-5-14-18(13)29-10-15(26)23-14/h3-9,16-17H,10H2,1-2H3,(H,23,26)(H2,22,27,28)/t16-,17+/m0/s1
InChIKeyFXJLIDRPVNMAQO-DLBZAZTESA-N
XLogP2.62
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide (CID 130448485) is 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide is CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2cccc3c2OCC(=O)N3)n1.
What is the InChIKey of 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is FXJLIDRPVNMAQO-DLBZAZTESA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-21(2)16(11-6-8-12(9-7-11)31(22,27)28)17(21)19-24-20(30-25-19)13-4-3-5-14-18(13)29-10-15(26)23-14/h3-9,16-17H,10H2,1-2H3,(H,23,26)(H2,22,27,28)/t16-,17+/m0/s1.
What are the key properties of 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 440.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2,2-dimethyl-3-[5-(3-oxo-4H-1,4-benzoxazin-8-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).