4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

C25H27ClF2N2O4S — CID 118111168

IUPAC4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCOC(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C25H27ClF2N2O4S/c26-23-11-18(27)4-3-16(23)9-19-14-30(7-8-34-19)13-17-10-24(28)22(12-21(17)15-1-2-15)25(31)29-35(32,33)20-5-6-20/h3-4,10-12,15,19-20H,1-2,5-9,13-14H2,(H,29,31)
InChIKeyATFPRZUKXKQMOY-UHFFFAOYSA-N
MW525.02 g/mol
LogP4.16
Rot. Bonds8

About 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide

4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (PubChem CID 118111168) has the molecular formula C25H27ClF2N2O4S and a molecular weight of 525.02 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
PubChem CID118111168
Molecular FormulaC25H27ClF2N2O4S
Molecular Weight525.02 g/mol
Exact Mass524.13
IUPAC Name4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCOC(Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C25H27ClF2N2O4S/c26-23-11-18(27)4-3-16(23)9-19-14-30(7-8-34-19)13-17-10-24(28)22(12-21(17)15-1-2-15)25(31)29-35(32,33)20-5-6-20/h3-4,10-12,15,19-20H,1-2,5-9,13-14H2,(H,29,31)
InChIKeyATFPRZUKXKQMOY-UHFFFAOYSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide (CID 118111168) is 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCOC(Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
The InChIKey is ATFPRZUKXKQMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N2O4S/c26-23-11-18(27)4-3-16(23)9-19-14-30(7-8-34-19)13-17-10-24(28)22(12-21(17)15-1-2-15)25(31)29-35(32,33)20-5-6-20/h3-4,10-12,15,19-20H,1-2,5-9,13-14H2,(H,29,31).
What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide?
4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide has a molecular weight of 525.02 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118111168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).