N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide

C17H17BrN2OS — CID 20907239

IUPACN-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(Br)cc2)c2ccccc2S1
InChIInChI=1S/C17H17BrN2OS/c1-2-14-11-20(15-5-3-4-6-16(15)22-14)17(21)19-13-9-7-12(18)8-10-13/h3-10,14H,2,11H2,1H3,(H,19,21)
InChIKeyXTQGKIHFYMRVDQ-UHFFFAOYSA-N
MW377.31 g/mol
LogP5.37
Rot. Bonds2

About N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide

N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide (PubChem CID 20907239) has the molecular formula C17H17BrN2OS and a molecular weight of 377.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
PubChem CID20907239
Molecular FormulaC17H17BrN2OS
Molecular Weight377.31 g/mol
Exact Mass376.02
IUPAC NameN-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(Br)cc2)c2ccccc2S1
InChIInChI=1S/C17H17BrN2OS/c1-2-14-11-20(15-5-3-4-6-16(15)22-14)17(21)19-13-9-7-12(18)8-10-13/h3-10,14H,2,11H2,1H3,(H,19,21)
InChIKeyXTQGKIHFYMRVDQ-UHFFFAOYSA-N
XLogP5.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.31
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide (CID 20907239) is N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(Br)cc2)c2ccccc2S1.
What is the InChIKey of N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
The InChIKey is XTQGKIHFYMRVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2OS/c1-2-14-11-20(15-5-3-4-6-16(15)22-14)17(21)19-13-9-7-12(18)8-10-13/h3-10,14H,2,11H2,1H3,(H,19,21).
What are the key properties of N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide?
N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide has a molecular weight of 377.31 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-ethyl-2,3-dihydro-1,4-benzothiazine-4-carboxamide is sourced from PubChem (CID 20907239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).