N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide

C24H28Cl2FN3O4S — CID 23102766

IUPACN-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide
SMILESCc1c(OC2CCN(C3CCN(S(=O)(=O)NC(=O)c4ccc(F)cc4)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C24H28Cl2FN3O4S/c1-16-22(7-6-21(25)23(16)26)34-20-10-12-29(13-11-20)19-8-14-30(15-9-19)35(32,33)28-24(31)17-2-4-18(27)5-3-17/h2-7,19-20H,8-15H2,1H3,(H,28,31)
InChIKeyRMTKNZPLPFOBCU-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.42
Rot. Bonds6

About N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide

N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide (PubChem CID 23102766) has the molecular formula C24H28Cl2FN3O4S and a molecular weight of 544.48 g/mol. Its IUPAC name is N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide
PubChem CID23102766
Molecular FormulaC24H28Cl2FN3O4S
Molecular Weight544.48 g/mol
Exact Mass543.12
IUPAC NameN-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide
SMILESCc1c(OC2CCN(C3CCN(S(=O)(=O)NC(=O)c4ccc(F)cc4)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C24H28Cl2FN3O4S/c1-16-22(7-6-21(25)23(16)26)34-20-10-12-29(13-11-20)19-8-14-30(15-9-19)35(32,33)28-24(31)17-2-4-18(27)5-3-17/h2-7,19-20H,8-15H2,1H3,(H,28,31)
InChIKeyRMTKNZPLPFOBCU-UHFFFAOYSA-N
XLogP4.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide?
The IUPAC name of N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide (CID 23102766) is N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide?
The canonical SMILES for N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide is Cc1c(OC2CCN(C3CCN(S(=O)(=O)NC(=O)c4ccc(F)cc4)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide?
The InChIKey is RMTKNZPLPFOBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O4S/c1-16-22(7-6-21(25)23(16)26)34-20-10-12-29(13-11-20)19-8-14-30(15-9-19)35(32,33)28-24(31)17-2-4-18(27)5-3-17/h2-7,19-20H,8-15H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide?
N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide has a molecular weight of 544.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-fluorobenzamide is sourced from PubChem (CID 23102766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).