N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide

C22H31FN2O4S — CID 86703498

IUPACN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
SMILESCC1(C)CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1
InChIInChI=1S/C22H31FN2O4S/c1-22(2)8-6-15(7-9-22)14-29-20-13-19(23)18(12-17(20)16-4-5-16)21(26)24-30(27,28)25-10-3-11-25/h12-13,15-16H,3-11,14H2,1-2H3,(H,24,26)
InChIKeyGVFUYNMURCDRCL-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.98
Rot. Bonds7

About N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide (PubChem CID 86703498) has the molecular formula C22H31FN2O4S and a molecular weight of 438.57 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
PubChem CID86703498
Molecular FormulaC22H31FN2O4S
Molecular Weight438.57 g/mol
Exact Mass438.20
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
SMILESCC1(C)CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1
InChIInChI=1S/C22H31FN2O4S/c1-22(2)8-6-15(7-9-22)14-29-20-13-19(23)18(12-17(20)16-4-5-16)21(26)24-30(27,28)25-10-3-11-25/h12-13,15-16H,3-11,14H2,1-2H3,(H,24,26)
InChIKeyGVFUYNMURCDRCL-UHFFFAOYSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide (CID 86703498) is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide is CC1(C)CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide?
The InChIKey is GVFUYNMURCDRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O4S/c1-22(2)8-6-15(7-9-22)14-29-20-13-19(23)18(12-17(20)16-4-5-16)21(26)24-30(27,28)25-10-3-11-25/h12-13,15-16H,3-11,14H2,1-2H3,(H,24,26).
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide has a molecular weight of 438.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide is sourced from PubChem (CID 86703498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).