N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide

C20H22N4O3S2 — CID 26569533

IUPACN,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H22N4O3S2/c1-23(2)29(26,27)13-6-7-15-12(10-13)8-9-24(15)11-17-21-19(25)18-14-4-3-5-16(14)28-20(18)22-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22,25)
InChIKeyQXOMXXLCAZVXFW-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.29
Rot. Bonds4

About N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide

N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 26569533) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID26569533
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H22N4O3S2/c1-23(2)29(26,27)13-6-7-15-12(10-13)8-9-24(15)11-17-21-19(25)18-14-4-3-5-16(14)28-20(18)22-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22,25)
InChIKeyQXOMXXLCAZVXFW-UHFFFAOYSA-N
XLogP2.29
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2655666
10-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4965795
10-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 4843056
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
10-[[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135432025
10-[[(2-chlorophenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40630775
10-[[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 36910908
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
1-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26570254
2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26453643
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965
10-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25362819

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide (CID 26569533) is N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is QXOMXXLCAZVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-23(2)29(26,27)13-6-7-15-12(10-13)8-9-24(15)11-17-21-19(25)18-14-4-3-5-16(14)28-20(18)22-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22,25).
What are the key properties of N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 430.56 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 26569533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).