4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide

C42H47ClFN5O5S — CID 178112888

IUPAC4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide
SMILESO=Nc1cc(S(=O)NC(=O)c2ccc(N3CCC(CN4CCCCC4c4ccc(Cl)cc4)CC3)cc2Oc2cccc(F)c2)ccc1NCC1CCOCC1
InChIInChI=1S/C42H47ClFN5O5S/c43-32-9-7-31(8-10-32)40-6-1-2-19-49(40)28-30-15-20-48(21-16-30)34-11-13-37(41(25-34)54-35-5-3-4-33(44)24-35)42(50)47-55(52)36-12-14-38(39(26-36)46-51)45-27-29-17-22-53-23-18-29/h3-5,7-14,24-26,29-30,40,45H,1-2,6,15-23,27-28H2,(H,47,50)
InChIKeyDSTOXXNVDIIOPI-UHFFFAOYSA-N
MW788.39 g/mol
LogP9.40
Rot. Bonds13

About 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide

4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide (PubChem CID 178112888) has the molecular formula C42H47ClFN5O5S and a molecular weight of 788.39 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide
PubChem CID178112888
Molecular FormulaC42H47ClFN5O5S
Molecular Weight788.39 g/mol
Exact Mass787.30
IUPAC Name4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide
SMILESO=Nc1cc(S(=O)NC(=O)c2ccc(N3CCC(CN4CCCCC4c4ccc(Cl)cc4)CC3)cc2Oc2cccc(F)c2)ccc1NCC1CCOCC1
InChIInChI=1S/C42H47ClFN5O5S/c43-32-9-7-31(8-10-32)40-6-1-2-19-49(40)28-30-15-20-48(21-16-30)34-11-13-37(41(25-34)54-35-5-3-4-33(44)24-35)42(50)47-55(52)36-12-14-38(39(26-36)46-51)45-27-29-17-22-53-23-18-29/h3-5,7-14,24-26,29-30,40,45H,1-2,6,15-23,27-28H2,(H,47,50)
InChIKeyDSTOXXNVDIIOPI-UHFFFAOYSA-N
XLogP9.40
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.39
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide (CID 178112888) is 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide is O=Nc1cc(S(=O)NC(=O)c2ccc(N3CCC(CN4CCCCC4c4ccc(Cl)cc4)CC3)cc2Oc2cccc(F)c2)ccc1NCC1CCOCC1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide?
The InChIKey is DSTOXXNVDIIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN5O5S/c43-32-9-7-31(8-10-32)40-6-1-2-19-49(40)28-30-15-20-48(21-16-30)34-11-13-37(41(25-34)54-35-5-3-4-33(44)24-35)42(50)47-55(52)36-12-14-38(39(26-36)46-51)45-27-29-17-22-53-23-18-29/h3-5,7-14,24-26,29-30,40,45H,1-2,6,15-23,27-28H2,(H,47,50).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide?
4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide has a molecular weight of 788.39 g/mol, XLogP of 9.40, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfinylbenzamide is sourced from PubChem (CID 178112888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).