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

C26H30ClF2N3O4S — CID 118120198

IUPACN-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H30ClF2N3O4S/c27-24-13-20(28)5-4-18(24)16-36-21-6-10-31(11-7-21)15-19-12-25(29)23(14-22(19)17-2-3-17)26(33)30-37(34,35)32-8-1-9-32/h4-5,12-14,17,21H,1-3,6-11,15-16H2,(H,30,33)
InChIKeyIALDFFGUQKSUOJ-UHFFFAOYSA-N
MW554.06 g/mol
LogP4.36
Rot. Bonds9

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

N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (PubChem CID 118120198) has the molecular formula C26H30ClF2N3O4S and a molecular weight of 554.06 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
PubChem CID118120198
Molecular FormulaC26H30ClF2N3O4S
Molecular Weight554.06 g/mol
Exact Mass553.16
IUPAC NameN-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H30ClF2N3O4S/c27-24-13-20(28)5-4-18(24)16-36-21-6-10-31(11-7-21)15-19-12-25(29)23(14-22(19)17-2-3-17)26(33)30-37(34,35)32-8-1-9-32/h4-5,12-14,17,21H,1-3,6-11,15-16H2,(H,30,33)
InChIKeyIALDFFGUQKSUOJ-UHFFFAOYSA-N
XLogP4.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.06
LogP ≤ 54.36
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-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide (CID 118120198) is N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
The InChIKey is IALDFFGUQKSUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N3O4S/c27-24-13-20(28)5-4-18(24)16-36-21-6-10-31(11-7-21)15-19-12-25(29)23(14-22(19)17-2-3-17)26(33)30-37(34,35)32-8-1-9-32/h4-5,12-14,17,21H,1-3,6-11,15-16H2,(H,30,33).
What are the key properties of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide has a molecular weight of 554.06 g/mol, XLogP of 4.36, 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)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118120198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).