N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide

C24H22ClN5O2S — CID 20896969

IUPACN-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
SMILESCn1nc(SCC(=O)Nc2cccc(Cl)c2)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C
InChIInChI=1S/C24H22ClN5O2S/c1-24(2)12-14-7-4-5-10-17(14)20-19(24)21(32)30-22(27-20)29(3)28-23(30)33-13-18(31)26-16-9-6-8-15(25)11-16/h4-11H,12-13H2,1-3H3,(H,26,31)
InChIKeyADRHXSIJWRSZFS-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.31
Rot. Bonds4

About N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide

N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide (PubChem CID 20896969) has the molecular formula C24H22ClN5O2S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
PubChem CID20896969
Molecular FormulaC24H22ClN5O2S
Molecular Weight479.99 g/mol
Exact Mass479.12
IUPAC NameN-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
SMILESCn1nc(SCC(=O)Nc2cccc(Cl)c2)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C
InChIInChI=1S/C24H22ClN5O2S/c1-24(2)12-14-7-4-5-10-17(14)20-19(24)21(32)30-22(27-20)29(3)28-23(30)33-13-18(31)26-16-9-6-8-15(25)11-16/h4-11H,12-13H2,1-3H3,(H,26,31)
InChIKeyADRHXSIJWRSZFS-UHFFFAOYSA-N
XLogP4.31
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide
CID 45133301
2-[(15-ethyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 45133294
2-[(9-ethyl-9,15-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20896973
2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
CID 92500121
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3830589
2-(13-ethylsulfanyl-9,9-dimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-(2-methylphenyl)acetamide
CID 45133195
9,9-dimethyl-13-(2-methylprop-2-enylsulfanyl)-15-propyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896958
13-ethylsulfanyl-9,9-dimethyl-15-(2-methylpropyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 45133189
2-(9-ethyl-13-ethylsulfanyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl)-N-phenylacetamide
CID 20896927
N-(4-chlorophenyl)-2-[[(5S)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492109
N-(4-chlorophenyl)-2-[[(5R)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492110
15-ethyl-9,9-dimethyl-13-prop-2-enylsulfanyl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-11-one
CID 20896977

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide (CID 20896969) is N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide is Cn1nc(SCC(=O)Nc2cccc(Cl)c2)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)C.
What is the InChIKey of N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
The InChIKey is ADRHXSIJWRSZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S/c1-24(2)12-14-7-4-5-10-17(14)20-19(24)21(32)30-22(27-20)29(3)28-23(30)33-13-18(31)26-16-9-6-8-15(25)11-16/h4-11H,12-13H2,1-3H3,(H,26,31).
What are the key properties of N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide has a molecular weight of 479.99 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(9,9,15-trimethyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 20896969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).