[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C18H19ClN6O7S — CID 122614736

IUPAC[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCCn1cc(S(=O)(=O)N2CC(CCc3n[nH]c(=O)o3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1
InChIInChI=1S/C18H19ClN6O7S/c1-2-24-9-14(16(19)23-24)33(29,30)25-8-11(4-6-15-21-22-18(28)32-15)31-13-5-3-10(7-12(13)25)20-17(26)27/h3,5,7,9,11,20H,2,4,6,8H2,1H3,(H,22,28)(H,26,27)
InChIKeyGRSXTDANIMKTAK-UHFFFAOYSA-N
MW498.91 g/mol
LogP1.91
Rot. Bonds7

About [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614736) has the molecular formula C18H19ClN6O7S and a molecular weight of 498.91 g/mol. Its IUPAC name is [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122614736
Molecular FormulaC18H19ClN6O7S
Molecular Weight498.91 g/mol
Exact Mass498.07
IUPAC Name[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCCn1cc(S(=O)(=O)N2CC(CCc3n[nH]c(=O)o3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1
InChIInChI=1S/C18H19ClN6O7S/c1-2-24-9-14(16(19)23-24)33(29,30)25-8-11(4-6-15-21-22-18(28)32-15)31-13-5-3-10(7-12(13)25)20-17(26)27/h3,5,7,9,11,20H,2,4,6,8H2,1H3,(H,22,28)(H,26,27)
InChIKeyGRSXTDANIMKTAK-UHFFFAOYSA-N
XLogP1.91
TPSA172.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 137092393
[(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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180746
3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-hydroxypropanoic acid
CID 122638008
3-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-cyclopropylpropanoic acid
CID 122637913
(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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2-cyclopropyl-3-oxopropyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123142664
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[(2S)-3-amino-2-cyclopropyl-3-oxopropyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118163662
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118191900
[1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamic acid
CID 122614763
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(aminomethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873551

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614736) is [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CCn1cc(S(=O)(=O)N2CC(CCc3n[nH]c(=O)o3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1.
What is the InChIKey of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is GRSXTDANIMKTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O7S/c1-2-24-9-14(16(19)23-24)33(29,30)25-8-11(4-6-15-21-22-18(28)32-15)31-13-5-3-10(7-12(13)25)20-17(26)27/h3,5,7,9,11,20H,2,4,6,8H2,1H3,(H,22,28)(H,26,27).
What are the key properties of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 498.91 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).