4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C19H22ClFN2O2S — CID 118182407

IUPAC4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCc1cc(F)c(Cl)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H22ClFN2O2S/c1-11-8-16(21)15(20)9-17(11)23-10-14-18(19(14,2)3)12-4-6-13(7-5-12)26(22,24)25/h4-9,14,18,23H,10H2,1-3H3,(H2,22,24,25)/t14-,18-/m1/s1
InChIKeyPJKDFQYNBVBUQX-RDTXWAMCSA-N
MW396.92 g/mol
LogP4.29
Rot. Bonds5

About 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 118182407) has the molecular formula C19H22ClFN2O2S and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID118182407
Molecular FormulaC19H22ClFN2O2S
Molecular Weight396.92 g/mol
Exact Mass396.11
IUPAC Name4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCc1cc(F)c(Cl)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H22ClFN2O2S/c1-11-8-16(21)15(20)9-17(11)23-10-14-18(19(14,2)3)12-4-6-13(7-5-12)26(22,24)25/h4-9,14,18,23H,10H2,1-3H3,(H2,22,24,25)/t14-,18-/m1/s1
InChIKeyPJKDFQYNBVBUQX-RDTXWAMCSA-N
XLogP4.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 118182407) is 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is Cc1cc(F)c(Cl)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is PJKDFQYNBVBUQX-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H22ClFN2O2S/c1-11-8-16(21)15(20)9-17(11)23-10-14-18(19(14,2)3)12-4-6-13(7-5-12)26(22,24)25/h4-9,14,18,23H,10H2,1-3H3,(H2,22,24,25)/t14-,18-/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 396.92 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 118182407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).