4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide

C25H33N3O6S2 — CID 100795466

IUPAC4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H33N3O6S2/c1-34-23-12-9-21(19-24(23)36(32,33)28-15-3-2-4-16-28)25(29)26-14-13-20-7-10-22(11-8-20)35(30,31)27-17-5-6-18-27/h7-12,19H,2-6,13-18H2,1H3,(H,26,29)
InChIKeyMZKVDQHZPIELSP-UHFFFAOYSA-N
MW535.69 g/mol
LogP2.63
Rot. Bonds9

About 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide

4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide (PubChem CID 100795466) has the molecular formula C25H33N3O6S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
PubChem CID100795466
Molecular FormulaC25H33N3O6S2
Molecular Weight535.69 g/mol
Exact Mass535.18
IUPAC Name4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H33N3O6S2/c1-34-23-12-9-21(19-24(23)36(32,33)28-15-3-2-4-16-28)25(29)26-14-13-20-7-10-22(11-8-20)35(30,31)27-17-5-6-18-27/h7-12,19H,2-6,13-18H2,1H3,(H,26,29)
InChIKeyMZKVDQHZPIELSP-UHFFFAOYSA-N
XLogP2.63
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26796023
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-tert-butylbenzamide
CID 108736462
N-[2-(4-chlorophenyl)ethyl]-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 2161742
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
4-methoxy-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 33341002
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17492372
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide (CID 100795466) is 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide is COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide?
The InChIKey is MZKVDQHZPIELSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S2/c1-34-23-12-9-21(19-24(23)36(32,33)28-15-3-2-4-16-28)25(29)26-14-13-20-7-10-22(11-8-20)35(30,31)27-17-5-6-18-27/h7-12,19H,2-6,13-18H2,1H3,(H,26,29).
What are the key properties of 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide?
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide has a molecular weight of 535.69 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 100795466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).