N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide

C17H25N5O2S2 — CID 17422043

IUPACN,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C17H25N5O2S2/c1-3-21(4-2)26(23,24)22-10-8-20(9-11-22)16-15-13-6-5-7-14(13)25-17(15)19-12-18-16/h12H,3-11H2,1-2H3
InChIKeyWROLVNUCSFQTTH-UHFFFAOYSA-N
MW395.55 g/mol
LogP1.89
Rot. Bonds5

About N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide

N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide (PubChem CID 17422043) has the molecular formula C17H25N5O2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide
PubChem CID17422043
Molecular FormulaC17H25N5O2S2
Molecular Weight395.55 g/mol
Exact Mass395.14
IUPAC NameN,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C17H25N5O2S2/c1-3-21(4-2)26(23,24)22-10-8-20(9-11-22)16-15-13-6-5-7-14(13)25-17(15)19-12-18-16/h12H,3-11H2,1-2H3
InChIKeyWROLVNUCSFQTTH-UHFFFAOYSA-N
XLogP1.89
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
12-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 6212797
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1323640
3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 2561714
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
12-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133391291
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
N-methyl-N-[[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]methyl]butan-1-amine
CID 78898667
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 78898509
3-cyclopentyl-1-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]propan-1-one
CID 30826197
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide (CID 17422043) is N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide?
The InChIKey is WROLVNUCSFQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S2/c1-3-21(4-2)26(23,24)22-10-8-20(9-11-22)16-15-13-6-5-7-14(13)25-17(15)19-12-18-16/h12H,3-11H2,1-2H3.
What are the key properties of N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide?
N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide has a molecular weight of 395.55 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 17422043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).