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

C19H22N4O5S — CID 50824646

IUPACN-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NC3CCCC3)cc2N1Cc1noc(C2CC2)n1
InChIInChI=1S/C19H22N4O5S/c24-18-11-27-16-8-7-14(29(25,26)22-13-3-1-2-4-13)9-15(16)23(18)10-17-20-19(28-21-17)12-5-6-12/h7-9,12-13,22H,1-6,10-11H2
InChIKeyIBWIUESHHAZRFK-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.09
Rot. Bonds6

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

N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824646) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50824646
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NC3CCCC3)cc2N1Cc1noc(C2CC2)n1
InChIInChI=1S/C19H22N4O5S/c24-18-11-27-16-8-7-14(29(25,26)22-13-3-1-2-4-13)9-15(16)23(18)10-17-20-19(28-21-17)12-5-6-12/h7-9,12-13,22H,1-6,10-11H2
InChIKeyIBWIUESHHAZRFK-UHFFFAOYSA-N
XLogP2.09
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50824646) is N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NC3CCCC3)cc2N1Cc1noc(C2CC2)n1.
What is the InChIKey of N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is IBWIUESHHAZRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-18-11-27-16-8-7-14(29(25,26)22-13-3-1-2-4-13)9-15(16)23(18)10-17-20-19(28-21-17)12-5-6-12/h7-9,12-13,22H,1-6,10-11H2.
What are the key properties of N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 418.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).