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

C17H18ClNO5S — CID 134601777

IUPAC4-chloro-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(Cl)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C17H18ClNO5S/c1-16(19-25(22,23)12-5-3-11(18)4-6-12)8-10-2-7-14-17(10,21)13(9-16)15(20)24-14/h3-6,9-10,14,19,21H,2,7-8H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKeyPLDMXYMIYWBREL-BTFNGULESA-N
MW383.85 g/mol
LogP1.77
Rot. Bonds3

About 4-chloro-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-chloro-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 134601777) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 4-chloro-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-chloro-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 CID134601777
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name4-chloro-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(Cl)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O
InChIInChI=1S/C17H18ClNO5S/c1-16(19-25(22,23)12-5-3-11(18)4-6-12)8-10-2-7-14-17(10,21)13(9-16)15(20)24-14/h3-6,9-10,14,19,21H,2,7-8H2,1H3/t10?,14-,16-,17+/m1/s1
InChIKeyPLDMXYMIYWBREL-BTFNGULESA-N
XLogP1.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-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-chloro-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 134601777) is 4-chloro-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-chloro-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-chloro-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(Cl)cc2)C=C2C(=O)O[C@@H]3CCC(C1)[C@]23O.
What is the InChIKey of 4-chloro-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 PLDMXYMIYWBREL-BTFNGULESA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-16(19-25(22,23)12-5-3-11(18)4-6-12)8-10-2-7-14-17(10,21)13(9-16)15(20)24-14/h3-6,9-10,14,19,21H,2,7-8H2,1H3/t10?,14-,16-,17+/m1/s1.
What are the key properties of 4-chloro-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-chloro-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 383.85 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-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 134601777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).