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

C30H34Cl2N4O4S — CID 71167924

IUPAC4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide
SMILESNC(=O)C1(Nc2ccccc2)CCN(CCOC2(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C30H34Cl2N4O4S/c31-26-12-11-23(21-27(26)32)30(15-18-36(22-30)41(38,39)25-9-5-2-6-10-25)40-20-19-35-16-13-29(14-17-35,28(33)37)34-24-7-3-1-4-8-24/h1-12,21,34H,13-20,22H2,(H2,33,37)
InChIKeyOWVFGVDYPLBZEG-UHFFFAOYSA-N
MW617.60 g/mol
LogP4.73
Rot. Bonds10

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

4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide (PubChem CID 71167924) has the molecular formula C30H34Cl2N4O4S and a molecular weight of 617.60 g/mol. Its IUPAC name is 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide
PubChem CID71167924
Molecular FormulaC30H34Cl2N4O4S
Molecular Weight617.60 g/mol
Exact Mass616.17
IUPAC Name4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide
SMILESNC(=O)C1(Nc2ccccc2)CCN(CCOC2(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C30H34Cl2N4O4S/c31-26-12-11-23(21-27(26)32)30(15-18-36(22-30)41(38,39)25-9-5-2-6-10-25)40-20-19-35-16-13-29(14-17-35,28(33)37)34-24-7-3-1-4-8-24/h1-12,21,34H,13-20,22H2,(H2,33,37)
InChIKeyOWVFGVDYPLBZEG-UHFFFAOYSA-N
XLogP4.73
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide?
The IUPAC name of 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide (CID 71167924) is 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide?
The canonical SMILES for 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide is NC(=O)C1(Nc2ccccc2)CCN(CCOC2(c3ccc(Cl)c(Cl)c3)CCN(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide?
The InChIKey is OWVFGVDYPLBZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4S/c31-26-12-11-23(21-27(26)32)30(15-18-36(22-30)41(38,39)25-9-5-2-6-10-25)40-20-19-35-16-13-29(14-17-35,28(33)37)34-24-7-3-1-4-8-24/h1-12,21,34H,13-20,22H2,(H2,33,37).
What are the key properties of 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide?
4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]piperidine-4-carboxamide is sourced from PubChem (CID 71167924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).