N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

C27H32Cl2FN3O4S — CID 118110459

IUPACN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1
InChIInChI=1S/C27H32Cl2FN3O4S/c1-17(20-11-21(28)13-22(29)12-20)32-9-5-18(6-10-32)16-37-26-15-25(30)24(14-23(26)19-3-4-19)27(34)31-38(35,36)33-7-2-8-33/h11-15,17-19H,2-10,16H2,1H3,(H,31,34)/t17-/m1/s1
InChIKeyICDZOMMZQJGZGT-QGZVFWFLSA-N
MW584.54 g/mol
LogP5.54
Rot. Bonds9

About N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (PubChem CID 118110459) has the molecular formula C27H32Cl2FN3O4S and a molecular weight of 584.54 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
PubChem CID118110459
Molecular FormulaC27H32Cl2FN3O4S
Molecular Weight584.54 g/mol
Exact Mass583.15
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESC[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1
InChIInChI=1S/C27H32Cl2FN3O4S/c1-17(20-11-21(28)13-22(29)12-20)32-9-5-18(6-10-32)16-37-26-15-25(30)24(14-23(26)19-3-4-19)27(34)31-38(35,36)33-7-2-8-33/h11-15,17-19H,2-10,16H2,1H3,(H,31,34)/t17-/m1/s1
InChIKeyICDZOMMZQJGZGT-QGZVFWFLSA-N
XLogP5.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 55.54
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)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (CID 118110459) is N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is C[C@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The InChIKey is ICDZOMMZQJGZGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O4S/c1-17(20-11-21(28)13-22(29)12-20)32-9-5-18(6-10-32)16-37-26-15-25(30)24(14-23(26)19-3-4-19)27(34)31-38(35,36)33-7-2-8-33/h11-15,17-19H,2-10,16H2,1H3,(H,31,34)/t17-/m1/s1.
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide has a molecular weight of 584.54 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is sourced from PubChem (CID 118110459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).