4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine

C13H15ClN4O3S — CID 144873299

IUPAC4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCn1cc(S(=O)(=O)N2CCOc3ccc(N)cc32)c(Cl)n1
InChIInChI=1S/C13H15ClN4O3S/c1-2-17-8-12(13(14)16-17)22(19,20)18-5-6-21-11-4-3-9(15)7-10(11)18/h3-4,7-8H,2,5-6,15H2,1H3
InChIKeyOUCMSSPSVSRPDO-UHFFFAOYSA-N
MW342.81 g/mol
LogP1.73
Rot. Bonds3

About 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine

4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 144873299) has the molecular formula C13H15ClN4O3S and a molecular weight of 342.81 g/mol. Its IUPAC name is 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID144873299
Molecular FormulaC13H15ClN4O3S
Molecular Weight342.81 g/mol
Exact Mass342.06
IUPAC Name4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCn1cc(S(=O)(=O)N2CCOc3ccc(N)cc32)c(Cl)n1
InChIInChI=1S/C13H15ClN4O3S/c1-2-17-8-12(13(14)16-17)22(19,20)18-5-6-21-11-4-3-9(15)7-10(11)18/h3-4,7-8H,2,5-6,15H2,1H3
InChIKeyOUCMSSPSVSRPDO-UHFFFAOYSA-N
XLogP1.73
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
CID 144873395
4-(3-ethoxy-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 144873253
4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazine;N-ethylacetamide
CID 144958402
[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid
CID 122614763
[(2S)-2-[(2R)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614987
[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614824
6-methyl-4-(2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639263
6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498
(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine
CID 154311136
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
CID 61113471
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187126

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine (CID 144873299) is 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine is CCn1cc(S(=O)(=O)N2CCOc3ccc(N)cc32)c(Cl)n1.
What is the InChIKey of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is OUCMSSPSVSRPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3S/c1-2-17-8-12(13(14)16-17)22(19,20)18-5-6-21-11-4-3-9(15)7-10(11)18/h3-4,7-8H,2,5-6,15H2,1H3.
What are the key properties of 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine?
4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 342.81 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 144873299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).