(2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one

C22H17NO3S — CID 57412359

IUPAC(2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4C(=O)c4ccccc4[C@@H]32)cc1
InChIInChI=1S/C22H17NO3S/c1-14-10-12-15(13-11-14)27(25,26)23-20-16-6-2-4-8-18(16)22(24)19-9-5-3-7-17(19)21(20)23/h2-13,20-21H,1H3/t20-,21+,23?
InChIKeyUELIWGAEHNCCIO-TYABSZSSSA-N
MW375.45 g/mol
LogP4.03
Rot. Bonds2

About (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one

(2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one (PubChem CID 57412359) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one.

Molecular Properties

Compound Name(2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one
PubChem CID57412359
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name(2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4C(=O)c4ccccc4[C@@H]32)cc1
InChIInChI=1S/C22H17NO3S/c1-14-10-12-15(13-11-14)27(25,26)23-20-16-6-2-4-8-18(16)22(24)19-9-5-3-7-17(19)21(20)23/h2-13,20-21H,1H3/t20-,21+,23?
InChIKeyUELIWGAEHNCCIO-TYABSZSSSA-N
XLogP4.03
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one?
The IUPAC name of (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one (CID 57412359) is (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one.
What is the SMILES notation for (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one?
The canonical SMILES for (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one is Cc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4C(=O)c4ccccc4[C@@H]32)cc1.
What is the InChIKey of (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one?
The InChIKey is UELIWGAEHNCCIO-TYABSZSSSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-14-10-12-15(13-11-14)27(25,26)23-20-16-6-2-4-8-18(16)22(24)19-9-5-3-7-17(19)21(20)23/h2-13,20-21H,1H3/t20-,21+,23?.
What are the key properties of (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one?
(2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one has a molecular weight of 375.45 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-(4-methylphenyl)sulfonyl-3-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaen-11-one is sourced from PubChem (CID 57412359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).