4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide

C22H31NO3S — CID 12062498

IUPAC4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C[C@H]1O[C@@]1(C)C#CCCCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31NO3S/c1-5-7-8-9-10-11-16-22(4)21(26-22)18-23(17-6-2)27(24,25)20-14-12-19(3)13-15-20/h6,12-15,21H,2,5,7-10,17-18H2,1,3-4H3/t21-,22+/m1/s1
InChIKeyDPRURLHLDLLMJO-YADHBBJMSA-N
MW389.56 g/mol
LogP4.30
Rot. Bonds10

About 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide

4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 12062498) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID12062498
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C[C@H]1O[C@@]1(C)C#CCCCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H31NO3S/c1-5-7-8-9-10-11-16-22(4)21(26-22)18-23(17-6-2)27(24,25)20-14-12-19(3)13-15-20/h6,12-15,21H,2,5,7-10,17-18H2,1,3-4H3/t21-,22+/m1/s1
InChIKeyDPRURLHLDLLMJO-YADHBBJMSA-N
XLogP4.30
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide 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

N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102434474
N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 101365461
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
4-methyl-N-prop-2-enyl-N-[(2S,3S,4R)-2,3,4-tributoxyhex-5-enyl]benzenesulfonamide
CID 172518125
4-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 17078760
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide (CID 12062498) is 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(C[C@H]1O[C@@]1(C)C#CCCCCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is DPRURLHLDLLMJO-YADHBBJMSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-5-7-8-9-10-11-16-22(4)21(26-22)18-23(17-6-2)27(24,25)20-14-12-19(3)13-15-20/h6,12-15,21H,2,5,7-10,17-18H2,1,3-4H3/t21-,22+/m1/s1.
What are the key properties of 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide?
4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 389.56 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 12062498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).