N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C25H31N3O3S2 — CID 121126892

IUPACN-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCSc1ccccc1CN1CCC(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C25H31N3O3S2/c1-32-23-5-3-2-4-21(23)17-27-11-8-18(9-12-27)16-26-33(30,31)22-14-19-6-7-24(29)28-13-10-20(15-22)25(19)28/h2-5,14-15,18,26H,6-13,16-17H2,1H3
InChIKeyPEMRCRKWCHNAAQ-UHFFFAOYSA-N
MW485.68 g/mol
LogP3.43
Rot. Bonds7

About N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 121126892) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID121126892
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCSc1ccccc1CN1CCC(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1
InChIInChI=1S/C25H31N3O3S2/c1-32-23-5-3-2-4-21(23)17-27-11-8-18(9-12-27)16-26-33(30,31)22-14-19-6-7-24(29)28-13-10-20(15-22)25(19)28/h2-5,14-15,18,26H,6-13,16-17H2,1H3
InChIKeyPEMRCRKWCHNAAQ-UHFFFAOYSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide with MolForge

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Related Compounds

N-(3,3-diphenylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 16823169
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 99873127
N-[(2R)-2-methoxy-2-thiophen-3-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 97427134
N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 71810410
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70773529
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106741
N-(4-ethoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526394
N-(2-methylbutan-2-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 46345013
N-[(1-benzylpiperidin-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 16887794
N-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 16887788
4-ethoxy-3,5-dimethyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888327
1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 121126892) is N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CSc1ccccc1CN1CCC(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1.
What is the InChIKey of N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is PEMRCRKWCHNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-32-23-5-3-2-4-21(23)17-27-11-8-18(9-12-27)16-26-33(30,31)22-14-19-6-7-24(29)28-13-10-20(15-22)25(19)28/h2-5,14-15,18,26H,6-13,16-17H2,1H3.
What are the key properties of N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 485.68 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 121126892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).