N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide

C30H33FN2O6S — CID 68882961

IUPACN-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C30H33FN2O6S/c1-19-24(11-6-12-27(19)31)28-25(29(36)20-7-4-9-22(34)15-20)17-33(14-13-32(2)40(3,38)39)18-26(28)30(37)21-8-5-10-23(35)16-21/h4-12,15-16,25-26,28,34-35H,13-14,17-18H2,1-3H3
InChIKeyMWOSCACYRROECF-UHFFFAOYSA-N
MW568.67 g/mol
LogP3.83
Rot. Bonds9

About N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 68882961) has the molecular formula C30H33FN2O6S and a molecular weight of 568.67 g/mol. Its IUPAC name is N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID68882961
Molecular FormulaC30H33FN2O6S
Molecular Weight568.67 g/mol
Exact Mass568.20
IUPAC NameN-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C30H33FN2O6S/c1-19-24(11-6-12-27(19)31)28-25(29(36)20-7-4-9-22(34)15-20)17-33(14-13-32(2)40(3,38)39)18-26(28)30(37)21-8-5-10-23(35)16-21/h4-12,15-16,25-26,28,34-35H,13-14,17-18H2,1-3H3
InChIKeyMWOSCACYRROECF-UHFFFAOYSA-N
XLogP3.83
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide (CID 68882961) is N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)CC1C(=O)c1cccc(O)c1.
What is the InChIKey of N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is MWOSCACYRROECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O6S/c1-19-24(11-6-12-27(19)31)28-25(29(36)20-7-4-9-22(34)15-20)17-33(14-13-32(2)40(3,38)39)18-26(28)30(37)21-8-5-10-23(35)16-21/h4-12,15-16,25-26,28,34-35H,13-14,17-18H2,1-3H3.
What are the key properties of N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 568.67 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 68882961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).