3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

C24H30ClF3N4O7S — CID 118169311

IUPAC3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CC(CC(C)(C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C24H30ClF3N4O7S/c1-13(2)31-12-18(19(25)30-31)40(36,37)32-11-15(10-22(3,4)20(33)34)38-17-8-7-14(9-16(17)32)29-21(35)39-23(5,6)24(26,27)28/h7-9,12-13,15H,10-11H2,1-6H3,(H,29,35)(H,33,34)
InChIKeyHQTPHKCMRJWQRV-UHFFFAOYSA-N
MW611.04 g/mol
LogP5.46
Rot. Bonds8

About 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 118169311) has the molecular formula C24H30ClF3N4O7S and a molecular weight of 611.04 g/mol. Its IUPAC name is 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID118169311
Molecular FormulaC24H30ClF3N4O7S
Molecular Weight611.04 g/mol
Exact Mass610.15
IUPAC Name3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)n1cc(S(=O)(=O)N2CC(CC(C)(C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
InChIInChI=1S/C24H30ClF3N4O7S/c1-13(2)31-12-18(19(25)30-31)40(36,37)32-11-15(10-22(3,4)20(33)34)38-17-8-7-14(9-16(17)32)29-21(35)39-23(5,6)24(26,27)28/h7-9,12-13,15H,10-11H2,1-6H3,(H,29,35)(H,33,34)
InChIKeyHQTPHKCMRJWQRV-UHFFFAOYSA-N
XLogP5.46
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.04
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid 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 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (CID 118169311) is 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is CC(C)n1cc(S(=O)(=O)N2CC(CC(C)(C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.
What is the InChIKey of 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is HQTPHKCMRJWQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N4O7S/c1-13(2)31-12-18(19(25)30-31)40(36,37)32-11-15(10-22(3,4)20(33)34)38-17-8-7-14(9-16(17)32)29-21(35)39-23(5,6)24(26,27)28/h7-9,12-13,15H,10-11H2,1-6H3,(H,29,35)(H,33,34).
What are the key properties of 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?
3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 611.04 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-1-propan-2-ylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118169311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).