4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C27H26Cl2N4O3S2 — CID 42794586

IUPAC4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1C1CCN(Cc2ccccc2)CC1)CN(S(=O)(=O)c1cc(Cl)ccc1Cl)CC3
InChIInChI=1S/C27H26Cl2N4O3S2/c28-19-6-7-22(29)24(14-19)38(35,36)32-13-10-21-23(16-32)37-26-25(21)27(34)33(17-30-26)20-8-11-31(12-9-20)15-18-4-2-1-3-5-18/h1-7,14,17,20H,8-13,15-16H2
InChIKeyQICPEHVZQHGPDC-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.35
Rot. Bonds5

About 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42794586) has the molecular formula C27H26Cl2N4O3S2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42794586
Molecular FormulaC27H26Cl2N4O3S2
Molecular Weight589.57 g/mol
Exact Mass588.08
IUPAC Name4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=c1c2c3c(sc2ncn1C1CCN(Cc2ccccc2)CC1)CN(S(=O)(=O)c1cc(Cl)ccc1Cl)CC3
InChIInChI=1S/C27H26Cl2N4O3S2/c28-19-6-7-22(29)24(14-19)38(35,36)32-13-10-21-23(16-32)37-26-25(21)27(34)33(17-30-26)20-8-11-31(12-9-20)15-18-4-2-1-3-5-18/h1-7,14,17,20H,8-13,15-16H2
InChIKeyQICPEHVZQHGPDC-UHFFFAOYSA-N
XLogP5.35
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

4-(1-benzylpiperidin-4-yl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794414
4-cyclopropyl-11-(2-phenylmethoxyacetyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795991
11-(benzenesulfonyl)-4-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794588
7-(2,5-dichlorophenyl)sulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 69267948
N-tert-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796073
11-(4-fluorophenyl)sulfonyl-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794570
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
7-[(1-benzylpiperidin-4-yl)amino]-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860389
4-(cyclohexylmethyl)-11-(4-methoxyphenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796103
N-butyl-4-cyclopropyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796071
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42794586) is 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=c1c2c3c(sc2ncn1C1CCN(Cc2ccccc2)CC1)CN(S(=O)(=O)c1cc(Cl)ccc1Cl)CC3.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QICPEHVZQHGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O3S2/c28-19-6-7-22(29)24(14-19)38(35,36)32-13-10-21-23(16-32)37-26-25(21)27(34)33(17-30-26)20-8-11-31(12-9-20)15-18-4-2-1-3-5-18/h1-7,14,17,20H,8-13,15-16H2.
What are the key properties of 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 589.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-11-(2,5-dichlorophenyl)sulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42794586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).