N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide

C17H16N4O3S4 — CID 38174130

IUPACN-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CCC(NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H16N4O3S4/c22-16(13-10-12-15(27-13)18-17-21(12)7-9-26-17)20-5-3-11(4-6-20)19-28(23,24)14-2-1-8-25-14/h1-2,7-11,19H,3-6H2
InChIKeyBQLOHUXQOUBMPJ-UHFFFAOYSA-N
MW452.61 g/mol
LogP3.26
Rot. Bonds4

About N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide

N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide (PubChem CID 38174130) has the molecular formula C17H16N4O3S4 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
PubChem CID38174130
Molecular FormulaC17H16N4O3S4
Molecular Weight452.61 g/mol
Exact Mass452.01
IUPAC NameN-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
SMILESO=C(c1cc2c(nc3sccn32)s1)N1CCC(NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H16N4O3S4/c22-16(13-10-12-15(27-13)18-17-21(12)7-9-26-17)20-5-3-11(4-6-20)19-28(23,24)14-2-1-8-25-14/h1-2,7-11,19H,3-6H2
InChIKeyBQLOHUXQOUBMPJ-UHFFFAOYSA-N
XLogP3.26
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 17463309
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46423195
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
CID 30582347
N-[1-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 41246977
N-[1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 46565507
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51185838
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 46454889
N-[1-(5-bromo-1-benzofuran-2-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 46450714
N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide
CID 30583227
N-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 71970091
N-[1-[4-(aminomethyl)benzoyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 119291186

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide (CID 38174130) is N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide is O=C(c1cc2c(nc3sccn32)s1)N1CCC(NS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is BQLOHUXQOUBMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S4/c22-16(13-10-12-15(27-13)18-17-21(12)7-9-26-17)20-5-3-11(4-6-20)19-28(23,24)14-2-1-8-25-14/h1-2,7-11,19H,3-6H2.
What are the key properties of N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide?
N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 452.61 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 38174130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).