N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide

C21H26N4O5S — CID 50824626

IUPACN-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NC3CCCCCC3)cc2N1Cc1noc(C2CC2)n1
InChIInChI=1S/C21H26N4O5S/c26-20-13-29-18-10-9-16(31(27,28)24-15-5-3-1-2-4-6-15)11-17(18)25(20)12-19-22-21(30-23-19)14-7-8-14/h9-11,14-15,24H,1-8,12-13H2
InChIKeyPPARYEHNFLKHCE-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.87
Rot. Bonds6

About N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide

N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824626) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824626
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NC3CCCCCC3)cc2N1Cc1noc(C2CC2)n1
InChIInChI=1S/C21H26N4O5S/c26-20-13-29-18-10-9-16(31(27,28)24-15-5-3-1-2-4-6-15)11-17(18)25(20)12-19-22-21(30-23-19)14-7-8-14/h9-11,14-15,24H,1-8,12-13H2
InChIKeyPPARYEHNFLKHCE-UHFFFAOYSA-N
XLogP2.87
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824626) is N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NC3CCCCCC3)cc2N1Cc1noc(C2CC2)n1.
What is the InChIKey of N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is PPARYEHNFLKHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c26-20-13-29-18-10-9-16(31(27,28)24-15-5-3-1-2-4-6-15)11-17(18)25(20)12-19-22-21(30-23-19)14-7-8-14/h9-11,14-15,24H,1-8,12-13H2.
What are the key properties of N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 446.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).