N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide

C18H22N2O6S2 — CID 99780415

IUPACN-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3OC[C@@H]2C)c(OC)c1
InChIInChI=1S/C18H22N2O6S2/c1-4-27(21,22)19-14-9-10-18(17(11-14)25-3)28(23,24)20-13(2)12-26-16-8-6-5-7-15(16)20/h5-11,13,19H,4,12H2,1-3H3/t13-/m0/s1
InChIKeyNWFPYFVKPCMXJU-ZDUSSCGKSA-N
MW426.52 g/mol
LogP2.43
Rot. Bonds6

About N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide

N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide (PubChem CID 99780415) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide
PubChem CID99780415
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC NameN-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3OC[C@@H]2C)c(OC)c1
InChIInChI=1S/C18H22N2O6S2/c1-4-27(21,22)19-14-9-10-18(17(11-14)25-3)28(23,24)20-13(2)12-26-16-8-6-5-7-15(16)20/h5-11,13,19H,4,12H2,1-3H3/t13-/m0/s1
InChIKeyNWFPYFVKPCMXJU-ZDUSSCGKSA-N
XLogP2.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide (CID 99780415) is N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3OC[C@@H]2C)c(OC)c1.
What is the InChIKey of N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide?
The InChIKey is NWFPYFVKPCMXJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-4-27(21,22)19-14-9-10-18(17(11-14)25-3)28(23,24)20-13(2)12-26-16-8-6-5-7-15(16)20/h5-11,13,19H,4,12H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide?
N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 99780415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).