N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide

C16H21NO4S — CID 164642944

IUPACN-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide
SMILESCN([C@H]1CCCOC1)S(=O)(=O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C16H21NO4S/c1-17(13-5-3-9-21-11-13)22(19,20)14-8-7-12-4-2-6-16(18)15(12)10-14/h7-8,10,13H,2-6,9,11H2,1H3/t13-/m0/s1
InChIKeyMDJDLFCZGJJPMC-ZDUSSCGKSA-N
MW323.41 g/mol
LogP2.01
Rot. Bonds3

About N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide

N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide (PubChem CID 164642944) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide
PubChem CID164642944
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide
SMILESCN([C@H]1CCCOC1)S(=O)(=O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C16H21NO4S/c1-17(13-5-3-9-21-11-13)22(19,20)14-8-7-12-4-2-6-16(18)15(12)10-14/h7-8,10,13H,2-6,9,11H2,1H3/t13-/m0/s1
InChIKeyMDJDLFCZGJJPMC-ZDUSSCGKSA-N
XLogP2.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide?
The IUPAC name of N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide (CID 164642944) is N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide is CN([C@H]1CCCOC1)S(=O)(=O)c1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide?
The InChIKey is MDJDLFCZGJJPMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-17(13-5-3-9-21-11-13)22(19,20)14-8-7-12-4-2-6-16(18)15(12)10-14/h7-8,10,13H,2-6,9,11H2,1H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide?
N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide has a molecular weight of 323.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-oxan-3-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-sulfonamide is sourced from PubChem (CID 164642944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).