3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide

C24H30Cl2FN3O3S — CID 130177490

IUPAC3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
SMILESCCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCC[C@H](NC)C2)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN3O3S/c1-3-9-34(32,33)23-7-6-18(25)10-17(23)13-29-24(31)16-11-21(26)20(22(27)12-16)15-30-8-4-5-19(14-30)28-2/h6-7,10-12,19,28H,3-5,8-9,13-15H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyCXYLSKFZPTVZPR-IBGZPJMESA-N
MW530.49 g/mol
LogP4.43
Rot. Bonds9

About 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide

3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide (PubChem CID 130177490) has the molecular formula C24H30Cl2FN3O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
PubChem CID130177490
Molecular FormulaC24H30Cl2FN3O3S
Molecular Weight530.49 g/mol
Exact Mass529.14
IUPAC Name3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
SMILESCCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCC[C@H](NC)C2)c(Cl)c1
InChIInChI=1S/C24H30Cl2FN3O3S/c1-3-9-34(32,33)23-7-6-18(25)10-17(23)13-29-24(31)16-11-21(26)20(22(27)12-16)15-30-8-4-5-19(14-30)28-2/h6-7,10-12,19,28H,3-5,8-9,13-15H2,1-2H3,(H,29,31)/t19-/m0/s1
InChIKeyCXYLSKFZPTVZPR-IBGZPJMESA-N
XLogP4.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide (CID 130177490) is 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide is CCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(F)c(CN2CCC[C@H](NC)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide?
The InChIKey is CXYLSKFZPTVZPR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30Cl2FN3O3S/c1-3-9-34(32,33)23-7-6-18(25)10-17(23)13-29-24(31)16-11-21(26)20(22(27)12-16)15-30-8-4-5-19(14-30)28-2/h6-7,10-12,19,28H,3-5,8-9,13-15H2,1-2H3,(H,29,31)/t19-/m0/s1.
What are the key properties of 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide?
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide has a molecular weight of 530.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 130177490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).