benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate

C23H23NO5S — CID 25199283

IUPACbenzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-17-8-14-21(15-9-17)30(26,27)22(19-10-12-20(28-2)13-11-19)24-23(25)29-16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3,(H,24,25)
InChIKeyFZOICQAVLBHJOU-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.40
Rot. Bonds7

About benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate

benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate (PubChem CID 25199283) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
PubChem CID25199283
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namebenzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCOc1ccc(C(NC(=O)OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-17-8-14-21(15-9-17)30(26,27)22(19-10-12-20(28-2)13-11-19)24-23(25)29-16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3,(H,24,25)
InChIKeyFZOICQAVLBHJOU-UHFFFAOYSA-N
XLogP4.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
The IUPAC name of benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate (CID 25199283) is benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
The canonical SMILES for benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate is COc1ccc(C(NC(=O)OCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
The InChIKey is FZOICQAVLBHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-17-8-14-21(15-9-17)30(26,27)22(19-10-12-20(28-2)13-11-19)24-23(25)29-16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3,(H,24,25).
What are the key properties of benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate has a molecular weight of 425.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate is sourced from PubChem (CID 25199283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).