(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

C31H37N3O5S — CID 155356178

IUPAC(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CS(=O)(=O)N2CCCC2c2cccnc2C)c1
InChIInChI=1S/C31H37N3O5S/c1-21-12-13-22(2)27(16-21)31(35)33-18-29(38-4)30(19-33)39-25-9-5-8-24(17-25)20-40(36,37)34-15-7-11-28(34)26-10-6-14-32-23(26)3/h5-6,8-10,12-14,16-17,28-30H,7,11,15,18-20H2,1-4H3
InChIKeyJZZOMALQONRCLL-UHFFFAOYSA-N
MW563.72 g/mol
LogP4.59
Rot. Bonds8

About (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 155356178) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
PubChem CID155356178
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Name(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CS(=O)(=O)N2CCCC2c2cccnc2C)c1
InChIInChI=1S/C31H37N3O5S/c1-21-12-13-22(2)27(16-21)31(35)33-18-29(38-4)30(19-33)39-25-9-5-8-24(17-25)20-40(36,37)34-15-7-11-28(34)26-10-6-14-32-23(26)3/h5-6,8-10,12-14,16-17,28-30H,7,11,15,18-20H2,1-4H3
InChIKeyJZZOMALQONRCLL-UHFFFAOYSA-N
XLogP4.59
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (CID 155356178) is (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CS(=O)(=O)N2CCCC2c2cccnc2C)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is JZZOMALQONRCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-21-12-13-22(2)27(16-21)31(35)33-18-29(38-4)30(19-33)39-25-9-5-8-24(17-25)20-40(36,37)34-15-7-11-28(34)26-10-6-14-32-23(26)3/h5-6,8-10,12-14,16-17,28-30H,7,11,15,18-20H2,1-4H3.
What are the key properties of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 563.72 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methyl-3-pyridinyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155356178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).