3-(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)propanamide

C23H20N2O3S2 — CID 41151536

IUPAC3-(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)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1
InChIInChI=1S/C23H20N2O3S2/c1-14-5-9-17(10-6-14)30(27,28)12-11-20(26)24-23-25-22-18-4-2-3-15-7-8-16(21(15)18)13-19(22)29-23/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25,26)
InChIKeyOBXWRVUDZAILKM-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.66
Rot. Bonds5

About 3-(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)propanamide

3-(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)propanamide (PubChem CID 41151536) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(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)propanamide.

Molecular Properties

Compound Name3-(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)propanamide
PubChem CID41151536
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name3-(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)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1
InChIInChI=1S/C23H20N2O3S2/c1-14-5-9-17(10-6-14)30(27,28)12-11-20(26)24-23-25-22-18-4-2-3-15-7-8-16(21(15)18)13-19(22)29-23/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25,26)
InChIKeyOBXWRVUDZAILKM-UHFFFAOYSA-N
XLogP4.66
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(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)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(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)propanamide?
The IUPAC name of 3-(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)propanamide (CID 41151536) is 3-(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)propanamide.
What is the SMILES notation for 3-(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)propanamide?
The canonical SMILES for 3-(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)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1.
What is the InChIKey of 3-(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)propanamide?
The InChIKey is OBXWRVUDZAILKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-14-5-9-17(10-6-14)30(27,28)12-11-20(26)24-23-25-22-18-4-2-3-15-7-8-16(21(15)18)13-19(22)29-23/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25,26).
What are the key properties of 3-(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)propanamide?
3-(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)propanamide has a molecular weight of 436.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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)propanamide is sourced from PubChem (CID 41151536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).