methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate

C20H25NO4S — CID 18349672

IUPACmethyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)c1ccc(CS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-14-6-11-18(12-15(14)2)26(23,24)13-16-7-9-17(10-8-16)20(3,4)21-19(22)25-5/h6-12H,13H2,1-5H3,(H,21,22)
InChIKeyXMIBSFZLQXGQBD-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.87
Rot. Bonds5

About methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate

methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate (PubChem CID 18349672) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate
PubChem CID18349672
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)c1ccc(CS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-14-6-11-18(12-15(14)2)26(23,24)13-16-7-9-17(10-8-16)20(3,4)21-19(22)25-5/h6-12H,13H2,1-5H3,(H,21,22)
InChIKeyXMIBSFZLQXGQBD-UHFFFAOYSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate (CID 18349672) is methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate is COC(=O)NC(C)(C)c1ccc(CS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate?
The InChIKey is XMIBSFZLQXGQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-6-11-18(12-15(14)2)26(23,24)13-16-7-9-17(10-8-16)20(3,4)21-19(22)25-5/h6-12H,13H2,1-5H3,(H,21,22).
What are the key properties of methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate?
methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate has a molecular weight of 375.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-[(3,4-dimethylphenyl)sulfonylmethyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 18349672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).