5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide

C25H27Cl2FN2O4S — CID 118111300

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C25H27Cl2FN2O4S/c26-17-3-6-24(22(27)12-17)34-18-7-9-30(10-8-18)14-16-11-23(28)21(13-20(16)15-1-2-15)25(31)29-35(32,33)19-4-5-19/h3,6,11-13,15,18-19H,1-2,4-5,7-10,14H2,(H,29,31)
InChIKeyKUMPJXNTDAOIIF-UHFFFAOYSA-N
MW541.47 g/mol
LogP5.28
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide (PubChem CID 118111300) has the molecular formula C25H27Cl2FN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
PubChem CID118111300
Molecular FormulaC25H27Cl2FN2O4S
Molecular Weight541.47 g/mol
Exact Mass540.11
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F
InChIInChI=1S/C25H27Cl2FN2O4S/c26-17-3-6-24(22(27)12-17)34-18-7-9-30(10-8-18)14-16-11-23(28)21(13-20(16)15-1-2-15)25(31)29-35(32,33)19-4-5-19/h3,6,11-13,15,18-19H,1-2,4-5,7-10,14H2,(H,29,31)
InChIKeyKUMPJXNTDAOIIF-UHFFFAOYSA-N
XLogP5.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide (CID 118111300) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(CN2CCC(Oc3ccc(Cl)cc3Cl)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
The InChIKey is KUMPJXNTDAOIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O4S/c26-17-3-6-24(22(27)12-17)34-18-7-9-30(10-8-18)14-16-11-23(28)21(13-20(16)15-1-2-15)25(31)29-35(32,33)19-4-5-19/h3,6,11-13,15,18-19H,1-2,4-5,7-10,14H2,(H,29,31).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide has a molecular weight of 541.47 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 118111300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).