4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C22H29FN2O3S — CID 163963741

IUPAC4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCCCCOc1ccc(F)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C22H29FN2O3S/c1-4-5-12-28-20-11-8-16(23)13-19(20)25-14-18-21(22(18,2)3)15-6-9-17(10-7-15)29(24,26)27/h6-11,13,18,21,25H,4-5,12,14H2,1-3H3,(H2,24,26,27)/t18-,21-/m1/s1
InChIKeySJUMUWOKNVCMDI-WIYYLYMNSA-N
MW420.55 g/mol
LogP4.50
Rot. Bonds9

About 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 163963741) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID163963741
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Name4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCCCCOc1ccc(F)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C22H29FN2O3S/c1-4-5-12-28-20-11-8-16(23)13-19(20)25-14-18-21(22(18,2)3)15-6-9-17(10-7-15)29(24,26)27/h6-11,13,18,21,25H,4-5,12,14H2,1-3H3,(H2,24,26,27)/t18-,21-/m1/s1
InChIKeySJUMUWOKNVCMDI-WIYYLYMNSA-N
XLogP4.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 163963741) is 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CCCCOc1ccc(F)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is SJUMUWOKNVCMDI-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-4-5-12-28-20-11-8-16(23)13-19(20)25-14-18-21(22(18,2)3)15-6-9-17(10-7-15)29(24,26)27/h6-11,13,18,21,25H,4-5,12,14H2,1-3H3,(H2,24,26,27)/t18-,21-/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 420.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 163963741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).