N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide

C18H22N2O4S2 — CID 10200680

IUPACN-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide
SMILESCN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc2c(c1)OCCS2
InChIInChI=1S/C18H22N2O4S2/c1-20(2)12-13-10-14(19-26(3,21)22)4-6-16(13)24-15-5-7-18-17(11-15)23-8-9-25-18/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyOKRFWLHFFMDJDB-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.40
Rot. Bonds6

About N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide

N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide (PubChem CID 10200680) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide
PubChem CID10200680
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide
SMILESCN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc2c(c1)OCCS2
InChIInChI=1S/C18H22N2O4S2/c1-20(2)12-13-10-14(19-26(3,21)22)4-6-16(13)24-15-5-7-18-17(11-15)23-8-9-25-18/h4-7,10-11,19H,8-9,12H2,1-3H3
InChIKeyOKRFWLHFFMDJDB-UHFFFAOYSA-N
XLogP3.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide (CID 10200680) is N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide is CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc2c(c1)OCCS2.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
The InChIKey is OKRFWLHFFMDJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-20(2)12-13-10-14(19-26(3,21)22)4-6-16(13)24-15-5-7-18-17(11-15)23-8-9-25-18/h4-7,10-11,19H,8-9,12H2,1-3H3.
What are the key properties of N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide?
N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10200680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).