(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate

C22H28N2O3S — CID 160915916

IUPAC(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate
SMILESCc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCS(=O)(=O)C3)c(C)c1.O
InChIInChI=1S/C22H26N2O2S.H2O/c1-14-3-4-18(15(2)9-14)16-10-17-13-27(25,26)8-7-24-21-5-6-23-12-20(21)19(11-16)22(17)24;/h3-4,9-11,20-21,23H,5-8,12-13H2,1-2H3;1H2/t20-,21-;/m0./s1
InChIKeyHDTFUDDCCWJDQR-GUTACTQSSA-N
MW400.54 g/mol
LogP2.34
Rot. Bonds1

About (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate

(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate (PubChem CID 160915916) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate.

Molecular Properties

Compound Name(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate
PubChem CID160915916
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate
SMILESCc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCS(=O)(=O)C3)c(C)c1.O
InChIInChI=1S/C22H26N2O2S.H2O/c1-14-3-4-18(15(2)9-14)16-10-17-13-27(25,26)8-7-24-21-5-6-23-12-20(21)19(11-16)22(17)24;/h3-4,9-11,20-21,23H,5-8,12-13H2,1-2H3;1H2/t20-,21-;/m0./s1
InChIKeyHDTFUDDCCWJDQR-GUTACTQSSA-N
XLogP2.34
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate with MolForge

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Related Compounds

(11S,16R)-3-(2,4-dimethylphenyl)-7λ4-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7-oxide
CID 59922320
(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433357
1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone
CID 22591075
2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
CID 87832988
(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433292
3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 22021760
3-(2,6-difluorophenyl)-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 22744042
2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde
CID 87869917
(10S,15R)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 10269804
(11R,16S)-3-(2,6-difluorophenyl)-7,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-6-one
CID 20627690
(11R,16S)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627684
8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 142212923

Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate?
The IUPAC name of (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate (CID 160915916) is (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate.
What is the SMILES notation for (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate?
The canonical SMILES for (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate is Cc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCS(=O)(=O)C3)c(C)c1.O.
What is the InChIKey of (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate?
The InChIKey is HDTFUDDCCWJDQR-GUTACTQSSA-N. The full InChI is InChI=1S/C22H26N2O2S.H2O/c1-14-3-4-18(15(2)9-14)16-10-17-13-27(25,26)8-7-24-21-5-6-23-12-20(21)19(11-16)22(17)24;/h3-4,9-11,20-21,23H,5-8,12-13H2,1-2H3;1H2/t20-,21-;/m0./s1.
What are the key properties of (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate?
(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate has a molecular weight of 400.54 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate is sourced from PubChem (CID 160915916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).