N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide

C25H28ClF2N3O4S — CID 118120208

IUPACN-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C25H28ClF2N3O4S/c26-22-11-18(27)7-6-17(22)14-30-8-1-3-19(15-30)35-24-13-23(28)21(12-20(24)16-4-5-16)25(32)29-36(33,34)31-9-2-10-31/h6-7,11-13,16,19H,1-5,8-10,14-15H2,(H,29,32)/t19-/m1/s1
InChIKeyKRNHAUPCKRIYSK-LJQANCHMSA-N
MW540.03 g/mol
LogP4.22
Rot. Bonds8

About N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide (PubChem CID 118120208) has the molecular formula C25H28ClF2N3O4S and a molecular weight of 540.03 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
PubChem CID118120208
Molecular FormulaC25H28ClF2N3O4S
Molecular Weight540.03 g/mol
Exact Mass539.15
IUPAC NameN-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C25H28ClF2N3O4S/c26-22-11-18(27)7-6-17(22)14-30-8-1-3-19(15-30)35-24-13-23(28)21(12-20(24)16-4-5-16)25(32)29-36(33,34)31-9-2-10-31/h6-7,11-13,16,19H,1-5,8-10,14-15H2,(H,29,32)/t19-/m1/s1
InChIKeyKRNHAUPCKRIYSK-LJQANCHMSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.03
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide (CID 118120208) is N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is KRNHAUPCKRIYSK-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClF2N3O4S/c26-22-11-18(27)7-6-17(22)14-30-8-1-3-19(15-30)35-24-13-23(28)21(12-20(24)16-4-5-16)25(32)29-36(33,34)31-9-2-10-31/h6-7,11-13,16,19H,1-5,8-10,14-15H2,(H,29,32)/t19-/m1/s1.
What are the key properties of N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 540.03 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-4-[(3R)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118120208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).