(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C21H22ClNO4S — CID 100880663

IUPAC(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2cc(Cl)ccc2O3)cc1C
InChIInChI=1S/C21H22ClNO4S/c1-12-5-7-15(9-13(12)2)28(25,26)19-17-11-21(3,23(4)20(19)24)27-18-8-6-14(22)10-16(17)18/h5-10,17,19H,11H2,1-4H3/t17-,19-,21+/m0/s1
InChIKeyWHIZVYGMQDKTLW-HFSMHLIXSA-N
MW419.93 g/mol
LogP3.85
Rot. Bonds2

About (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 100880663) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID100880663
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2cc(Cl)ccc2O3)cc1C
InChIInChI=1S/C21H22ClNO4S/c1-12-5-7-15(9-13(12)2)28(25,26)19-17-11-21(3,23(4)20(19)24)27-18-8-6-14(22)10-16(17)18/h5-10,17,19H,11H2,1-4H3/t17-,19-,21+/m0/s1
InChIKeyWHIZVYGMQDKTLW-HFSMHLIXSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 99844358
(1R,9S,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98148954
4-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559681
9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006048
(1S,9S,12S)-4-methoxy-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51460614
(1S,9R,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 100887133
5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 23602593
(1R,9S,12S)-4-bromo-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98148957
4-chloro-12-(4-fluorophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559634
12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 18559822
(1S,9S,12S)-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 7184696
methyl (1S,9R,12S)-4-methoxy-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
CID 7231285

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 100880663) is (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc(S(=O)(=O)[C@@H]2C(=O)N(C)[C@@]3(C)C[C@H]2c2cc(Cl)ccc2O3)cc1C.
What is the InChIKey of (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is WHIZVYGMQDKTLW-HFSMHLIXSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-12-5-7-15(9-13(12)2)28(25,26)19-17-11-21(3,23(4)20(19)24)27-18-8-6-14(22)10-16(17)18/h5-10,17,19H,11H2,1-4H3/t17-,19-,21+/m0/s1.
What are the key properties of (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 419.93 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12S)-4-chloro-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 100880663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).