4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide

C35H42N4O8S4 — CID 159663492

IUPAC4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc2c(c1)OCCS2.CNS(=O)(=O)c1ccc(Oc2ccc3c(c2)OCCS3)c(CN(C)C)c1
InChIInChI=1S/C18H22N2O4S2.C17H20N2O4S2/c1-19-26(21,22)15-5-6-16(13(10-15)12-20(2)3)24-14-4-7-18-17(11-14)23-8-9-25-18;1-19(2)11-12-9-14(25(18,20)21)4-5-15(12)23-13-3-6-17-16(10-13)22-7-8-24-17/h4-7,10-11,19H,8-9,12H2,1-3H3;3-6,9-10H,7-8,11H2,1-2H3,(H2,18,20,21)
InChIKeyMTCNCBUHVRVDSM-UHFFFAOYSA-N
MW775.01 g/mol
LogP5.61
Rot. Bonds11

About 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide

4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide (PubChem CID 159663492) has the molecular formula C35H42N4O8S4 and a molecular weight of 775.01 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide
PubChem CID159663492
Molecular FormulaC35H42N4O8S4
Molecular Weight775.01 g/mol
Exact Mass774.19
IUPAC Name4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc2c(c1)OCCS2.CNS(=O)(=O)c1ccc(Oc2ccc3c(c2)OCCS3)c(CN(C)C)c1
InChIInChI=1S/C18H22N2O4S2.C17H20N2O4S2/c1-19-26(21,22)15-5-6-16(13(10-15)12-20(2)3)24-14-4-7-18-17(11-14)23-8-9-25-18;1-19(2)11-12-9-14(25(18,20)21)4-5-15(12)23-13-3-6-17-16(10-13)22-7-8-24-17/h4-7,10-11,19H,8-9,12H2,1-3H3;3-6,9-10H,7-8,11H2,1-2H3,(H2,18,20,21)
InChIKeyMTCNCBUHVRVDSM-UHFFFAOYSA-N
XLogP5.61
TPSA149.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
CID 59143873
3-[(dimethylamino)methyl]-N-methyl-4-quinolin-6-yloxybenzenesulfonamide
CID 23001827
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
CID 44609064
4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59143904
3-[2-(dimethylamino)ethyl]-4-quinolin-6-yloxybenzenesulfonamide
CID 91265746
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609221
ethane;4-(2-ethylphenoxy)-N-methylbenzenesulfonamide
CID 91006341
1-[2-(2,3-dihydro-1-benzothiophen-5-yloxy)phenyl]-N-methylmethanamine
CID 141048003
4-amino-3-(3,4-dimethylphenoxy)-N-methylbenzenesulfonamide
CID 82902916
3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609848

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide (CID 159663492) is 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide is CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc2c(c1)OCCS2.CNS(=O)(=O)c1ccc(Oc2ccc3c(c2)OCCS3)c(CN(C)C)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide?
The InChIKey is MTCNCBUHVRVDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2.C17H20N2O4S2/c1-19-26(21,22)15-5-6-16(13(10-15)12-20(2)3)24-14-4-7-18-17(11-14)23-8-9-25-18;1-19(2)11-12-9-14(25(18,20)21)4-5-15(12)23-13-3-6-17-16(10-13)22-7-8-24-17/h4-7,10-11,19H,8-9,12H2,1-3H3;3-6,9-10H,7-8,11H2,1-2H3,(H2,18,20,21).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide?
4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide has a molecular weight of 775.01 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 159663492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).