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

C18H18N2O5S — CID 134601779

IUPAC4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc(C#N)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H18N2O5S/c1-17(20-26(23,24)13-5-2-11(10-19)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,20,22H,4,7-8H2,1H3/t12?,15-,17-,18+/m1/s1
InChIKeyDYPZQPUJCJQCIN-QFQYZDGUSA-N
MW374.42 g/mol
LogP0.99
Rot. Bonds3

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

4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide (PubChem CID 134601779) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
PubChem CID134601779
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide
SMILESC[C@]1(NS(=O)(=O)c2ccc(C#N)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C18H18N2O5S/c1-17(20-26(23,24)13-5-2-11(10-19)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,20,22H,4,7-8H2,1H3/t12?,15-,17-,18+/m1/s1
InChIKeyDYPZQPUJCJQCIN-QFQYZDGUSA-N
XLogP0.99
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-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 134601779) is 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide is C[C@]1(NS(=O)(=O)c2ccc(C#N)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
The InChIKey is DYPZQPUJCJQCIN-QFQYZDGUSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-17(20-26(23,24)13-5-2-11(10-19)3-6-13)8-12-4-7-15-18(12,22)14(9-17)16(21)25-15/h2-3,5-6,9,12,15,20,22H,4,7-8H2,1H3/t12?,15-,17-,18+/m1/s1.
What are the key properties of 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide?
4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide has a molecular weight of 374.42 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(4R,9R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-9-yl]benzenesulfonamide is sourced from PubChem (CID 134601779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).