(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C14H14N2O5S — CID 99714923

IUPAC(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccon1)[C@H]1OCCc2ccccc21
InChIInChI=1S/C14H14N2O5S/c17-14(16-22(18,19)9-11-6-8-21-15-11)13-12-4-2-1-3-10(12)5-7-20-13/h1-4,6,8,13H,5,7,9H2,(H,16,17)/t13-/m0/s1
InChIKeyCIMQRSNHZBEZSE-ZDUSSCGKSA-N
MW322.34 g/mol
LogP0.93
Rot. Bonds4

About (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide

(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 99714923) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID99714923
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccon1)[C@H]1OCCc2ccccc21
InChIInChI=1S/C14H14N2O5S/c17-14(16-22(18,19)9-11-6-8-21-15-11)13-12-4-2-1-3-10(12)5-7-20-13/h1-4,6,8,13H,5,7,9H2,(H,16,17)/t13-/m0/s1
InChIKeyCIMQRSNHZBEZSE-ZDUSSCGKSA-N
XLogP0.93
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714899
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714516
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-methyl-N-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 166252419
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-(1-anilino-2-methyl-1-oxopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75431245
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 99714923) is (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NS(=O)(=O)Cc1ccon1)[C@H]1OCCc2ccccc21.
What is the InChIKey of (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is CIMQRSNHZBEZSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O5S/c17-14(16-22(18,19)9-11-6-8-21-15-11)13-12-4-2-1-3-10(12)5-7-20-13/h1-4,6,8,13H,5,7,9H2,(H,16,17)/t13-/m0/s1.
What are the key properties of (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 322.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 99714923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).