2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide

C12H18N2O2S2 — CID 102676185

IUPAC2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNC1CSCc2ccccc21
InChIInChI=1S/C12H18N2O2S2/c1-13-18(15,16)7-6-14-12-9-17-8-10-4-2-3-5-11(10)12/h2-5,12-14H,6-9H2,1H3
InChIKeyHRALXCMPTWYVEV-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.11
Rot. Bonds5

About 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide

2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide (PubChem CID 102676185) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
PubChem CID102676185
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNC1CSCc2ccccc21
InChIInChI=1S/C12H18N2O2S2/c1-13-18(15,16)7-6-14-12-9-17-8-10-4-2-3-5-11(10)12/h2-5,12-14H,6-9H2,1H3
InChIKeyHRALXCMPTWYVEV-UHFFFAOYSA-N
XLogP1.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide?
The IUPAC name of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide (CID 102676185) is 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNC1CSCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide?
The InChIKey is HRALXCMPTWYVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-13-18(15,16)7-6-14-12-9-17-8-10-4-2-3-5-11(10)12/h2-5,12-14H,6-9H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide?
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide has a molecular weight of 286.42 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide is sourced from PubChem (CID 102676185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).