1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide

C28H39N3O6S2 — CID 100795875

IUPAC1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C28H39N3O6S2/c1-21(2)24-8-11-26(37-3)27(20-24)39(35,36)31-18-13-23(14-19-31)28(32)29-15-12-22-6-9-25(10-7-22)38(33,34)30-16-4-5-17-30/h6-11,20-21,23H,4-5,12-19H2,1-3H3,(H,29,32)
InChIKeyJPXYHRGFUREGEK-UHFFFAOYSA-N
MW577.77 g/mol
LogP3.36
Rot. Bonds10

About 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide

1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 100795875) has the molecular formula C28H39N3O6S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID100795875
Molecular FormulaC28H39N3O6S2
Molecular Weight577.77 g/mol
Exact Mass577.23
IUPAC Name1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C28H39N3O6S2/c1-21(2)24-8-11-26(37-3)27(20-24)39(35,36)31-18-13-23(14-19-31)28(32)29-15-12-22-6-9-25(10-7-22)38(33,34)30-16-4-5-17-30/h6-11,20-21,23H,4-5,12-19H2,1-3H3,(H,29,32)
InChIKeyJPXYHRGFUREGEK-UHFFFAOYSA-N
XLogP3.36
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
2-methoxy-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]-5-propan-2-ylbenzenesulfonamide
CID 30126330
1-(2,5-dimethoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874841
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874975
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 30125962
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 17018176
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidine-4-carboxamide
CID 3195562
1-(3,4-dimethoxyphenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 27256239

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide (CID 100795875) is 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide is COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is JPXYHRGFUREGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S2/c1-21(2)24-8-11-26(37-3)27(20-24)39(35,36)31-18-13-23(14-19-31)28(32)29-15-12-22-6-9-25(10-7-22)38(33,34)30-16-4-5-17-30/h6-11,20-21,23H,4-5,12-19H2,1-3H3,(H,29,32).
What are the key properties of 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide?
1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 577.77 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-propan-2-ylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 100795875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).