2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid

C21H23ClN2O7S — CID 122615026

IUPAC2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CC(CC(=O)O)O2
InChIInChI=1S/C21H23ClN2O7S/c1-21(2,3)31-20(27)23-14-7-8-18-17(10-14)24(12-15(30-18)11-19(25)26)32(28,29)16-6-4-5-13(22)9-16/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyWFDIDLSIWIHBEE-UHFFFAOYSA-N
MW482.94 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid

2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 122615026) has the molecular formula C21H23ClN2O7S and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
PubChem CID122615026
Molecular FormulaC21H23ClN2O7S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Name2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CC(CC(=O)O)O2
InChIInChI=1S/C21H23ClN2O7S/c1-21(2,3)31-20(27)23-14-7-8-18-17(10-14)24(12-15(30-18)11-19(25)26)32(28,29)16-6-4-5-13(22)9-16/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyWFDIDLSIWIHBEE-UHFFFAOYSA-N
XLogP4.12
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187326
2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187318
2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 122614774
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123156641
tert-butyl N-[(2R)-2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122633160
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187332
tert-butyl N-[(2S)-2-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187472
tert-butyl N-[2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123490023
tert-butyl N-[(2R)-2-(methylsulfamoylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187266
[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 118163821
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-methylbenzenesulfonate
CID 122614948
ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate
CID 122645088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (CID 122615026) is 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CC(CC(=O)O)O2.
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is WFDIDLSIWIHBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7S/c1-21(2,3)31-20(27)23-14-7-8-18-17(10-14)24(12-15(30-18)11-19(25)26)32(28,29)16-6-4-5-13(22)9-16/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid?
2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 482.94 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 122615026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).