1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide

C26H25N3O3S3 — CID 16828255

IUPAC1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)CC1
InChIInChI=1S/C26H25N3O3S3/c1-33-20-7-2-3-8-22(20)35(31,32)29-13-11-17(12-14-29)25(30)28-26-27-24-19-6-4-5-16-9-10-18(23(16)19)15-21(24)34-26/h2-8,15,17H,9-14H2,1H3,(H,27,28,30)
InChIKeyAXHZFRXSBOSUSB-UHFFFAOYSA-N
MW523.71 g/mol
LogP5.31
Rot. Bonds5

About 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide

1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide (PubChem CID 16828255) has the molecular formula C26H25N3O3S3 and a molecular weight of 523.71 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
PubChem CID16828255
Molecular FormulaC26H25N3O3S3
Molecular Weight523.71 g/mol
Exact Mass523.11
IUPAC Name1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)CC1
InChIInChI=1S/C26H25N3O3S3/c1-33-20-7-2-3-8-22(20)35(31,32)29-13-11-17(12-14-29)25(30)28-26-27-24-19-6-4-5-16-9-10-18(23(16)19)15-21(24)34-26/h2-8,15,17H,9-14H2,1H3,(H,27,28,30)
InChIKeyAXHZFRXSBOSUSB-UHFFFAOYSA-N
XLogP5.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
CID 16830616
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828284
1-(4-methylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-3-carboxamide
CID 16829186
ethyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16934254
1-(2-methylsulfanylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828269
1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828258
N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935021
1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828251
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 27602410

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide (CID 16828255) is 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide is CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)CC1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide?
The InChIKey is AXHZFRXSBOSUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S3/c1-33-20-7-2-3-8-22(20)35(31,32)29-13-11-17(12-14-29)25(30)28-26-27-24-19-6-4-5-16-9-10-18(23(16)19)15-21(24)34-26/h2-8,15,17H,9-14H2,1H3,(H,27,28,30).
What are the key properties of 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide?
1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide has a molecular weight of 523.71 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).