[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C19H21N3O8S2 — CID 118164910

IUPAC[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCC1CN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H21N3O8S2/c1-12(23)20-10-14-11-22(17-8-13(21-19(24)25)6-7-18(17)30-14)32(28,29)16-5-3-4-15(9-16)31(2,26)27/h3-9,14,21H,10-11H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyAIUMSOYZCULXQC-UHFFFAOYSA-N
MW483.52 g/mol
LogP1.27
Rot. Bonds6

About [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118164910) has the molecular formula C19H21N3O8S2 and a molecular weight of 483.52 g/mol. Its IUPAC name is [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118164910
Molecular FormulaC19H21N3O8S2
Molecular Weight483.52 g/mol
Exact Mass483.08
IUPAC Name[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCC1CN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H21N3O8S2/c1-12(23)20-10-14-11-22(17-8-13(21-19(24)25)6-7-18(17)30-14)32(28,29)16-5-3-4-15(9-16)31(2,26)27/h3-9,14,21H,10-11H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyAIUMSOYZCULXQC-UHFFFAOYSA-N
XLogP1.27
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164841
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[2-(acetamidomethyl)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616236
[2-(acetamidomethyl)-4-(2-chloro-5-cyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164895
[2-(acetamidomethyl)-4-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615917
[2-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163337
[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615954
[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614799
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616072

Frequently Asked Questions

What is the IUPAC name of [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118164910) is [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(=O)NCC1CN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is AIUMSOYZCULXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8S2/c1-12(23)20-10-14-11-22(17-8-13(21-19(24)25)6-7-18(17)30-14)32(28,29)16-5-3-4-15(9-16)31(2,26)27/h3-9,14,21H,10-11H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 483.52 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118164910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).