N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide

C22H27FN2O3S — CID 4279792

IUPACN-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide
SMILESCc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2F)c1
InChIInChI=1S/C22H27FN2O3S/c1-14-5-6-17(4)21(10-14)24-22(26)19-11-18(7-8-20(19)23)29(27,28)25-12-15(2)9-16(3)13-25/h5-8,10-11,15-16H,9,12-13H2,1-4H3,(H,24,26)
InChIKeyCTRBTENXCAEMOK-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.36
Rot. Bonds4

About N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide

N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide (PubChem CID 4279792) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide
PubChem CID4279792
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide
SMILESCc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2F)c1
InChIInChI=1S/C22H27FN2O3S/c1-14-5-6-17(4)21(10-14)24-22(26)19-11-18(7-8-20(19)23)29(27,28)25-12-15(2)9-16(3)13-25/h5-8,10-11,15-16H,9,12-13H2,1-4H3,(H,24,26)
InChIKeyCTRBTENXCAEMOK-UHFFFAOYSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide (CID 4279792) is N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide is Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2F)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide?
The InChIKey is CTRBTENXCAEMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-14-5-6-17(4)21(10-14)24-22(26)19-11-18(7-8-20(19)23)29(27,28)25-12-15(2)9-16(3)13-25/h5-8,10-11,15-16H,9,12-13H2,1-4H3,(H,24,26).
What are the key properties of N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide?
N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide has a molecular weight of 418.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 4279792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).