methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate

C25H32N2O7S — CID 70052534

IUPACmethyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cccc(CN2CCCC2)c1N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H32N2O7S/c1-25(2,3)34-24(29)27(35(30,31)20-13-11-19(32-4)12-14-20)22-18(17-26-15-6-7-16-26)9-8-10-21(22)23(28)33-5/h8-14H,6-7,15-17H2,1-5H3
InChIKeyDEJLEGSLTGXCAB-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.21
Rot. Bonds7

About methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate

methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 70052534) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID70052534
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Namemethyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cccc(CN2CCCC2)c1N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H32N2O7S/c1-25(2,3)34-24(29)27(35(30,31)20-13-11-19(32-4)12-14-20)22-18(17-26-15-6-7-16-26)9-8-10-21(22)23(28)33-5/h8-14H,6-7,15-17H2,1-5H3
InChIKeyDEJLEGSLTGXCAB-UHFFFAOYSA-N
XLogP4.21
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate (CID 70052534) is methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate is COC(=O)c1cccc(CN2CCCC2)c1N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is DEJLEGSLTGXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-25(2,3)34-24(29)27(35(30,31)20-13-11-19(32-4)12-14-20)22-18(17-26-15-6-7-16-26)9-8-10-21(22)23(28)33-5/h8-14H,6-7,15-17H2,1-5H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate?
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 504.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 70052534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).