(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H26N4O5S — CID 25112954

IUPAC(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C23H26N4O5S/c1-3-27(23(28)32-15-17-4-7-20(8-5-17)33(2,29)30)19-6-9-22-21(12-19)26(10-11-31-22)14-18-13-24-16-25-18/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3,(H,24,25)
InChIKeySWPZNTOJGHLCMX-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.38
Rot. Bonds7

About (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 25112954) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID25112954
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C23H26N4O5S/c1-3-27(23(28)32-15-17-4-7-20(8-5-17)33(2,29)30)19-6-9-22-21(12-19)26(10-11-31-22)14-18-13-24-16-25-18/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3,(H,24,25)
InChIKeySWPZNTOJGHLCMX-UHFFFAOYSA-N
XLogP3.38
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 25112954) is (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)OCc1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SWPZNTOJGHLCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-3-27(23(28)32-15-17-4-7-20(8-5-17)33(2,29)30)19-6-9-22-21(12-19)26(10-11-31-22)14-18-13-24-16-25-18/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3,(H,24,25).
What are the key properties of (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 470.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 25112954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).