7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine

C42H47N4O6S2+ — CID 159103013

IUPAC7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCC(N2CC(C)(C)Oc3cc(S(=O)(=O)c4ccccc4)ccc32)CC1.C[n+]1ccc(N2CCOc3cc(S(=O)(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C22H28N2O3S.C20H19N2O3S/c1-22(2)16-24(17-11-13-23(3)14-12-17)20-10-9-19(15-21(20)27-22)28(25,26)18-7-5-4-6-8-18;1-21-11-9-16(10-12-21)22-13-14-25-20-15-18(7-8-19(20)22)26(23,24)17-5-3-2-4-6-17/h4-10,15,17H,11-14,16H2,1-3H3;2-12,15H,13-14H2,1H3/q;+1
InChIKeyXDBGGNJUWVZQIQ-UHFFFAOYSA-N
MW767.99 g/mol
LogP6.47
Rot. Bonds6

About 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine

7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 159103013) has the molecular formula C42H47N4O6S2+ and a molecular weight of 767.99 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID159103013
Molecular FormulaC42H47N4O6S2+
Molecular Weight767.99 g/mol
Exact Mass767.29
IUPAC Name7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCC(N2CC(C)(C)Oc3cc(S(=O)(=O)c4ccccc4)ccc32)CC1.C[n+]1ccc(N2CCOc3cc(S(=O)(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C22H28N2O3S.C20H19N2O3S/c1-22(2)16-24(17-11-13-23(3)14-12-17)20-10-9-19(15-21(20)27-22)28(25,26)18-7-5-4-6-8-18;1-21-11-9-16(10-12-21)22-13-14-25-20-15-18(7-8-19(20)22)26(23,24)17-5-3-2-4-6-17/h4-10,15,17H,11-14,16H2,1-3H3;2-12,15H,13-14H2,1H3/q;+1
InChIKeyXDBGGNJUWVZQIQ-UHFFFAOYSA-N
XLogP6.47
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.99
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

4-(azetidin-3-yl)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;4-(azetidin-3-yl)-7-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine;ethane
CID 158388499
7-methyl-4-phenyl-2,3-dihydro-1,4-benzoxazine
CID 58184388
7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine
CID 58641535
5-(benzenesulfonyl)-1-(1-methylpiperidin-4-yl)indole
CID 11502017
7-(benzenesulfonyl)-2,2-dimethyl-4-methylidene-3H-chromene
CID 89271149
1-[7-(benzenesulfonyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazine
CID 11632445
4-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 71419481
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-(benzenesulfonyl)-2,3-dihydroindole
CID 11560775
6-(benzenesulfonyl)-4-(3-fluoropiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine
CID 137484890
4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58495369
1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 11544229
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]cyclopentanecarboxamide
CID 140520706

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine (CID 159103013) is 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine is CN1CCC(N2CC(C)(C)Oc3cc(S(=O)(=O)c4ccccc4)ccc32)CC1.C[n+]1ccc(N2CCOc3cc(S(=O)(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XDBGGNJUWVZQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.C20H19N2O3S/c1-22(2)16-24(17-11-13-23(3)14-12-17)20-10-9-19(15-21(20)27-22)28(25,26)18-7-5-4-6-8-18;1-21-11-9-16(10-12-21)22-13-14-25-20-15-18(7-8-19(20)22)26(23,24)17-5-3-2-4-6-17/h4-10,15,17H,11-14,16H2,1-3H3;2-12,15H,13-14H2,1H3/q;+1.
What are the key properties of 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine?
7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 767.99 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2,2-dimethyl-4-(1-methylpiperidin-4-yl)-3H-1,4-benzoxazine;7-(benzenesulfonyl)-4-(1-methylpyridin-1-ium-4-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159103013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).