N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

C20H22N4O4S2 — CID 100681389

IUPACN-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCc1cc(S(N)(=O)=O)ccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H22N4O4S2/c1-11-9-13(30(21,27)28)6-5-12(11)10-22-17(25)8-7-16-23-19(26)18-14-3-2-4-15(14)29-20(18)24-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,22,25)(H2,21,27,28)(H,23,24,26)
InChIKeyJMDIXIPGIDPJSY-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.68
Rot. Bonds6

About N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (PubChem CID 100681389) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
PubChem CID100681389
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCc1cc(S(N)(=O)=O)ccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C20H22N4O4S2/c1-11-9-13(30(21,27)28)6-5-12(11)10-22-17(25)8-7-16-23-19(26)18-14-3-2-4-15(14)29-20(18)24-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,22,25)(H2,21,27,28)(H,23,24,26)
InChIKeyJMDIXIPGIDPJSY-UHFFFAOYSA-N
XLogP1.68
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 42004858
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 166206068
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-[2-(4-tert-butylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24548375

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The IUPAC name of N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (CID 100681389) is N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.
What is the SMILES notation for N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The canonical SMILES for N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is Cc1cc(S(N)(=O)=O)ccc1CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The InChIKey is JMDIXIPGIDPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-11-9-13(30(21,27)28)6-5-12(11)10-22-17(25)8-7-16-23-19(26)18-14-3-2-4-15(14)29-20(18)24-16/h5-6,9H,2-4,7-8,10H2,1H3,(H,22,25)(H2,21,27,28)(H,23,24,26).
What are the key properties of N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide has a molecular weight of 446.55 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-sulfamoylphenyl)methyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is sourced from PubChem (CID 100681389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).