N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C15H18N2O4S2 — CID 163351620

IUPACN-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC1(O)CSCc2ccccc21
InChIInChI=1S/C15H18N2O4S2/c1-10-14(11(2)21-17-10)23(19,20)16-8-15(18)9-22-7-12-5-3-4-6-13(12)15/h3-6,16,18H,7-9H2,1-2H3
InChIKeyKMLCWHLQCZBOLT-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.70
Rot. Bonds4

About N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 163351620) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID163351620
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC NameN-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCC1(O)CSCc2ccccc21
InChIInChI=1S/C15H18N2O4S2/c1-10-14(11(2)21-17-10)23(19,20)16-8-15(18)9-22-7-12-5-3-4-6-13(12)15/h3-6,16,18H,7-9H2,1-2H3
InChIKeyKMLCWHLQCZBOLT-UHFFFAOYSA-N
XLogP1.70
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Related Compounds

N-[[(3R)-3-methoxythiolan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 97414697
N-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 126850365
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 34142954
3,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 42949928
N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3238779
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CID 113085410
3,5-dimethyl-N-(3-methylphenyl)-1,2-oxazole-4-sulfonamide
CID 6621829
N-(2,2-diphenylpropyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 26545265
N-(3-acetylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetamide
CID 110295792
3,5-dimethyl-N-(2-oxopropyl)-1,2-oxazole-4-sulfonamide
CID 64994317
3,5-dimethyl-N-[2-(methylamino)ethyl]-1,2-oxazole-4-sulfonamide;hydrochloride
CID 119972982
3,5-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 163351620) is N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCC1(O)CSCc2ccccc21.
What is the InChIKey of N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is KMLCWHLQCZBOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-10-14(11(2)21-17-10)23(19,20)16-8-15(18)9-22-7-12-5-3-4-6-13(12)15/h3-6,16,18H,7-9H2,1-2H3.
What are the key properties of N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 354.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-1,3-dihydroisothiochromen-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 163351620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).