3-ethylsulfonyl-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

C22H18N2O3S2 — CID 16822944

IUPAC3-ethylsulfonyl-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
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c1
InChIInChI=1S/C22H18N2O3S2/c1-2-29(26,27)16-7-3-6-15(11-16)21(25)24-22-23-20-17-8-4-5-13-9-10-14(19(13)17)12-18(20)28-22/h3-8,11-12H,2,9-10H2,1H3,(H,23,24,25)
InChIKeyIFTFUJVMJSDPMZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.59
Rot. Bonds4

About 3-ethylsulfonyl-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

3-ethylsulfonyl-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 (PubChem CID 16822944) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-ethylsulfonyl-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.

Molecular Properties

Compound Name3-ethylsulfonyl-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
PubChem CID16822944
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name3-ethylsulfonyl-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
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c1
InChIInChI=1S/C22H18N2O3S2/c1-2-29(26,27)16-7-3-6-15(11-16)21(25)24-22-23-20-17-8-4-5-13-9-10-14(19(13)17)12-18(20)28-22/h3-8,11-12H,2,9-10H2,1H3,(H,23,24,25)
InChIKeyIFTFUJVMJSDPMZ-UHFFFAOYSA-N
XLogP4.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-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?
The IUPAC name of 3-ethylsulfonyl-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 16822944) is 3-ethylsulfonyl-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.
What is the SMILES notation for 3-ethylsulfonyl-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?
The canonical SMILES for 3-ethylsulfonyl-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 is CCS(=O)(=O)c1cccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c1.
What is the InChIKey of 3-ethylsulfonyl-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?
The InChIKey is IFTFUJVMJSDPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-2-29(26,27)16-7-3-6-15(11-16)21(25)24-22-23-20-17-8-4-5-13-9-10-14(19(13)17)12-18(20)28-22/h3-8,11-12H,2,9-10H2,1H3,(H,23,24,25).
What are the key properties of 3-ethylsulfonyl-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?
3-ethylsulfonyl-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 has a molecular weight of 422.53 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-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 is sourced from PubChem (CID 16822944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).