benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate

C28H34N2O5S — CID 69001271

IUPACbenzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate
SMILESCOc1cccc(S(=O)(=O)N(CCCc2cccnc2)C(C(=O)OCc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C28H34N2O5S/c1-28(2,3)26(27(31)35-21-23-11-6-5-7-12-23)30(18-10-14-22-13-9-17-29-20-22)36(32,33)25-16-8-15-24(19-25)34-4/h5-9,11-13,15-17,19-20,26H,10,14,18,21H2,1-4H3
InChIKeyLNSYVKZKAHLYEU-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.87
Rot. Bonds11

About benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate

benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate (PubChem CID 69001271) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate
PubChem CID69001271
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Namebenzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate
SMILESCOc1cccc(S(=O)(=O)N(CCCc2cccnc2)C(C(=O)OCc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C28H34N2O5S/c1-28(2,3)26(27(31)35-21-23-11-6-5-7-12-23)30(18-10-14-22-13-9-17-29-20-22)36(32,33)25-16-8-15-24(19-25)34-4/h5-9,11-13,15-17,19-20,26H,10,14,18,21H2,1-4H3
InChIKeyLNSYVKZKAHLYEU-UHFFFAOYSA-N
XLogP4.87
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate (CID 69001271) is benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate is COc1cccc(S(=O)(=O)N(CCCc2cccnc2)C(C(=O)OCc2ccccc2)C(C)(C)C)c1.
What is the InChIKey of benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate?
The InChIKey is LNSYVKZKAHLYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-28(2,3)26(27(31)35-21-23-11-6-5-7-12-23)30(18-10-14-22-13-9-17-29-20-22)36(32,33)25-16-8-15-24(19-25)34-4/h5-9,11-13,15-17,19-20,26H,10,14,18,21H2,1-4H3.
What are the key properties of benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate?
benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate has a molecular weight of 510.66 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 69001271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).