N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide

C19H20N2O5S — CID 100752741

IUPACN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCN(C[C@@H]1Cc2ccccc2CO1)S(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C19H20N2O5S/c1-20(11-15-9-13-5-3-4-6-14(13)12-25-15)27(23,24)16-7-8-18-17(10-16)21(2)19(22)26-18/h3-8,10,15H,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyOXXGCOPPAVPXJZ-HNNXBMFYSA-N
MW388.45 g/mol
LogP1.89
Rot. Bonds4

About N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 100752741) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID100752741
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCN(C[C@@H]1Cc2ccccc2CO1)S(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C19H20N2O5S/c1-20(11-15-9-13-5-3-4-6-14(13)12-25-15)27(23,24)16-7-8-18-17(10-16)21(2)19(22)26-18/h3-8,10,15H,9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyOXXGCOPPAVPXJZ-HNNXBMFYSA-N
XLogP1.89
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 100752741) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide is CN(C[C@@H]1Cc2ccccc2CO1)S(=O)(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is OXXGCOPPAVPXJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-20(11-15-9-13-5-3-4-6-14(13)12-25-15)27(23,24)16-7-8-18-17(10-16)21(2)19(22)26-18/h3-8,10,15H,9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 388.45 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 100752741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).