N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide

C25H27NO5S — CID 118245701

IUPACN-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)c1ccc3ccccc3c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H27NO5S/c1-16-21-12-9-17(6-5-13-25(2)23(31-25)22(21)30-24(16)27)15-26-32(28,29)20-11-10-18-7-3-4-8-19(18)14-20/h3-4,6-8,10-11,14,21-23,26H,1,5,9,12-13,15H2,2H3/b17-6+/t21-,22-,23-,25+/m0/s1
InChIKeyIZHXIGLMSGTKPT-FPISHOKTSA-N
MW453.56 g/mol
LogP3.87
Rot. Bonds4

About N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide

N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide (PubChem CID 118245701) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide
PubChem CID118245701
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC NameN-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)c1ccc3ccccc3c1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H27NO5S/c1-16-21-12-9-17(6-5-13-25(2)23(31-25)22(21)30-24(16)27)15-26-32(28,29)20-11-10-18-7-3-4-8-19(18)14-20/h3-4,6-8,10-11,14,21-23,26H,1,5,9,12-13,15H2,2H3/b17-6+/t21-,22-,23-,25+/m0/s1
InChIKeyIZHXIGLMSGTKPT-FPISHOKTSA-N
XLogP3.87
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide 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

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 155811000
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
N-[(4-phenylsulfanyloxan-4-yl)methyl]naphthalene-2-sulfonamide
CID 90523303
N-[(4-tert-butylphenyl)methyl]naphthalene-2-sulfonamide
CID 3780847
N-[(2-bromophenyl)methyl]naphthalene-2-sulfonamide
CID 3742341
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
N-[[4-(aminomethyl)cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 20599120
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]naphthalene-2-sulfonamide;hydrochloride
CID 120852847
N-[3-(4-phenylpiperidin-1-yl)propyl]naphthalene-2-sulfonamide
CID 168832226
N-[2-(1-methylpiperidin-2-yl)ethyl]naphthalene-2-sulfonamide
CID 22500529
N-(2-bromoethyl)naphthalene-2-sulfonamide
CID 4737381

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide (CID 118245701) is N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide is C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)c1ccc3ccccc3c1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide?
The InChIKey is IZHXIGLMSGTKPT-FPISHOKTSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-16-21-12-9-17(6-5-13-25(2)23(31-25)22(21)30-24(16)27)15-26-32(28,29)20-11-10-18-7-3-4-8-19(18)14-20/h3-4,6-8,10-11,14,21-23,26H,1,5,9,12-13,15H2,2H3/b17-6+/t21-,22-,23-,25+/m0/s1.
What are the key properties of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide?
N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide has a molecular weight of 453.56 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 118245701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).