N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide

C14H15ClN4O4S — CID 144873395

IUPACN-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
SMILESCCn1cc(S(=O)(=O)N2CCOc3ccc(NC=O)cc32)c(Cl)n1
InChIInChI=1S/C14H15ClN4O4S/c1-2-18-8-13(14(15)17-18)24(21,22)19-5-6-23-12-4-3-10(16-9-20)7-11(12)19/h3-4,7-9H,2,5-6H2,1H3,(H,16,20)
InChIKeyMXCVFWGWBKHANR-UHFFFAOYSA-N
MW370.82 g/mol
LogP1.71
Rot. Bonds5

About N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide

N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide (PubChem CID 144873395) has the molecular formula C14H15ClN4O4S and a molecular weight of 370.82 g/mol. Its IUPAC name is N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide.

Molecular Properties

Compound NameN-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
PubChem CID144873395
Molecular FormulaC14H15ClN4O4S
Molecular Weight370.82 g/mol
Exact Mass370.05
IUPAC NameN-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
SMILESCCn1cc(S(=O)(=O)N2CCOc3ccc(NC=O)cc32)c(Cl)n1
InChIInChI=1S/C14H15ClN4O4S/c1-2-18-8-13(14(15)17-18)24(21,22)19-5-6-23-12-4-3-10(16-9-20)7-11(12)19/h3-4,7-9H,2,5-6H2,1H3,(H,16,20)
InChIKeyMXCVFWGWBKHANR-UHFFFAOYSA-N
XLogP1.71
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
The IUPAC name of N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide (CID 144873395) is N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide.
What is the SMILES notation for N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
The canonical SMILES for N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide is CCn1cc(S(=O)(=O)N2CCOc3ccc(NC=O)cc32)c(Cl)n1.
What is the InChIKey of N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
The InChIKey is MXCVFWGWBKHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O4S/c1-2-18-8-13(14(15)17-18)24(21,22)19-5-6-23-12-4-3-10(16-9-20)7-11(12)19/h3-4,7-9H,2,5-6H2,1H3,(H,16,20).
What are the key properties of N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide has a molecular weight of 370.82 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]formamide is sourced from PubChem (CID 144873395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).