1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide

C32H38Cl2N4O5S — CID 70931335

IUPAC1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
SMILESCOc1cccc(NC2(C(N)=O)CCN(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C32H38Cl2N4O5S/c1-42-26-7-5-6-25(23-26)36-31(30(35)39)12-16-37(17-13-31)20-21-43-32(24-10-11-28(33)29(34)22-24)14-18-38(19-15-32)44(40,41)27-8-3-2-4-9-27/h2-11,22-23,36H,12-21H2,1H3,(H2,35,39)
InChIKeyUCXRGMHAJUJIGP-UHFFFAOYSA-N
MW661.65 g/mol
LogP5.13
Rot. Bonds11

About 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide

1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide (PubChem CID 70931335) has the molecular formula C32H38Cl2N4O5S and a molecular weight of 661.65 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
PubChem CID70931335
Molecular FormulaC32H38Cl2N4O5S
Molecular Weight661.65 g/mol
Exact Mass660.19
IUPAC Name1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
SMILESCOc1cccc(NC2(C(N)=O)CCN(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C32H38Cl2N4O5S/c1-42-26-7-5-6-25(23-26)36-31(30(35)39)12-16-37(17-13-31)20-21-43-32(24-10-11-28(33)29(34)22-24)14-18-38(19-15-32)44(40,41)27-8-3-2-4-9-27/h2-11,22-23,36H,12-21H2,1H3,(H2,35,39)
InChIKeyUCXRGMHAJUJIGP-UHFFFAOYSA-N
XLogP5.13
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide (CID 70931335) is 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide is COc1cccc(NC2(C(N)=O)CCN(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(S(=O)(=O)c4ccccc4)CC3)CC2)c1.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The InChIKey is UCXRGMHAJUJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O5S/c1-42-26-7-5-6-25(23-26)36-31(30(35)39)12-16-37(17-13-31)20-21-43-32(24-10-11-28(33)29(34)22-24)14-18-38(19-15-32)44(40,41)27-8-3-2-4-9-27/h2-11,22-23,36H,12-21H2,1H3,(H2,35,39).
What are the key properties of 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide has a molecular weight of 661.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide is sourced from PubChem (CID 70931335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).