methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate

C22H25ClN2O6S — CID 43925130

IUPACmethyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C22H25ClN2O6S/c1-22(2,3)14-7-9-18-17(11-14)25(32(5,28)29)12-19(31-18)20(26)24-16-10-13(21(27)30-4)6-8-15(16)23/h6-11,19H,12H2,1-5H3,(H,24,26)
InChIKeyUSRZWIFYTZQWPC-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.59
Rot. Bonds4

About methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate

methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate (PubChem CID 43925130) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate
PubChem CID43925130
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Namemethyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C22H25ClN2O6S/c1-22(2,3)14-7-9-18-17(11-14)25(32(5,28)29)12-19(31-18)20(26)24-16-10-13(21(27)30-4)6-8-15(16)23/h6-11,19H,12H2,1-5H3,(H,24,26)
InChIKeyUSRZWIFYTZQWPC-UHFFFAOYSA-N
XLogP3.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38096558
methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43920312
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43926090
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490799
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
(2S)-6-tert-butyl-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492115
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196
methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43925103
methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43926231

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate (CID 43925130) is methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1.
What is the InChIKey of methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate?
The InChIKey is USRZWIFYTZQWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-22(2,3)14-7-9-18-17(11-14)25(32(5,28)29)12-19(31-18)20(26)24-16-10-13(21(27)30-4)6-8-15(16)23/h6-11,19H,12H2,1-5H3,(H,24,26).
What are the key properties of methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate?
methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate has a molecular weight of 480.97 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 43925130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).