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

C31H36Cl2N4O5S — CID 71167931

IUPAC1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-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)C3)CC2)c1
InChIInChI=1S/C31H36Cl2N4O5S/c1-41-25-7-5-6-24(21-25)35-30(29(34)38)12-15-36(16-13-30)18-19-42-31(23-10-11-27(32)28(33)20-23)14-17-37(22-31)43(39,40)26-8-3-2-4-9-26/h2-11,20-21,35H,12-19,22H2,1H3,(H2,34,38)
InChIKeyOZEHQDABZMMLBV-UHFFFAOYSA-N
MW647.63 g/mol
LogP4.74
Rot. Bonds11

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

1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide (PubChem CID 71167931) has the molecular formula C31H36Cl2N4O5S and a molecular weight of 647.63 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
PubChem CID71167931
Molecular FormulaC31H36Cl2N4O5S
Molecular Weight647.63 g/mol
Exact Mass646.18
IUPAC Name1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-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)C3)CC2)c1
InChIInChI=1S/C31H36Cl2N4O5S/c1-41-25-7-5-6-24(21-25)35-30(29(34)38)12-15-36(16-13-30)18-19-42-31(23-10-11-27(32)28(33)20-23)14-17-37(22-31)43(39,40)26-8-3-2-4-9-26/h2-11,20-21,35H,12-19,22H2,1H3,(H2,34,38)
InChIKeyOZEHQDABZMMLBV-UHFFFAOYSA-N
XLogP4.74
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.63
LogP ≤ 54.74
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)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide (CID 71167931) is 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-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)C3)CC2)c1.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The InChIKey is OZEHQDABZMMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O5S/c1-41-25-7-5-6-24(21-25)35-30(29(34)38)12-15-36(16-13-30)18-19-42-31(23-10-11-27(32)28(33)20-23)14-17-37(22-31)43(39,40)26-8-3-2-4-9-26/h2-11,20-21,35H,12-19,22H2,1H3,(H2,34,38).
What are the key properties of 1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide has a molecular weight of 647.63 g/mol, XLogP of 4.74, 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)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide is sourced from PubChem (CID 71167931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).