N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide

C18H21NO5S — CID 134601778

IUPACN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1
InChIInChI=1S/C18H21NO5S/c1-11-3-6-13(7-4-11)25(22,23)19-17(2)9-12-5-8-15-18(12,21)14(10-17)16(20)24-15/h3-4,6-7,10,12,15,19,21H,5,8-9H2,1-2H3/t12?,15-,17-,18+/m1/s1
InChIKeyGBMGYUMPCJJMEC-QFQYZDGUSA-N
MW363.44 g/mol
LogP1.43
Rot. Bonds3

About N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide

N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide (PubChem CID 134601778) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
PubChem CID134601778
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC NameN-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1
InChIInChI=1S/C18H21NO5S/c1-11-3-6-13(7-4-11)25(22,23)19-17(2)9-12-5-8-15-18(12,21)14(10-17)16(20)24-15/h3-4,6-7,10,12,15,19,21H,5,8-9H2,1-2H3/t12?,15-,17-,18+/m1/s1
InChIKeyGBMGYUMPCJJMEC-QFQYZDGUSA-N
XLogP1.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601773
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134601775
2-chloro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 134601784
3-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide
CID 134601786
2-fluoro-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601804
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-2-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142370499
N-[(4R,7R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 156112208
(3R,3aS,6R,7aR)-3,3a-dihydroxy-6-methyl-6-[(4-methylphenyl)sulfonylamino]-2,3,7,7a-tetrahydro-1H-indene-4-carboxylic acid
CID 134588216
4-(hydroxymethyl)-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601762
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-1-(4-methylphenyl)methanesulfonamide
CID 134601765
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-3-methylbenzenesulfonamide
CID 134601772
4-amino-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
CID 134601774

Frequently Asked Questions

What is the IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide (CID 134601778) is N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@]2(C)C=C3C(=O)O[C@@H]4CCC(C2)[C@]34O)cc1.
What is the InChIKey of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
The InChIKey is GBMGYUMPCJJMEC-QFQYZDGUSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-11-3-6-13(7-4-11)25(22,23)19-17(2)9-12-5-8-15-18(12,21)14(10-17)16(20)24-15/h3-4,6-7,10,12,15,19,21H,5,8-9H2,1-2H3/t12?,15-,17-,18+/m1/s1.
What are the key properties of N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide?
N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134601778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).