N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide

C20H22BrN3O5S — CID 11540529

IUPACN-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
SMILESCCN1CC(CC(=O)NO)S(=O)(=O)c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIInChI=1S/C20H22BrN3O5S/c1-2-24-12-16(10-19(25)23-27)30(28,29)18-8-5-14(9-17(18)24)20(26)22-11-13-3-6-15(21)7-4-13/h3-9,16,27H,2,10-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyHPYMOIBPOOGKDR-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.26
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide

N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide (PubChem CID 11540529) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
PubChem CID11540529
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
SMILESCCN1CC(CC(=O)NO)S(=O)(=O)c2ccc(C(=O)NCc3ccc(Br)cc3)cc21
InChIInChI=1S/C20H22BrN3O5S/c1-2-24-12-16(10-19(25)23-27)30(28,29)18-8-5-14(9-17(18)24)20(26)22-11-13-3-6-15(21)7-4-13/h3-9,16,27H,2,10-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyHPYMOIBPOOGKDR-UHFFFAOYSA-N
XLogP2.26
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
CID 11561714
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
N-[(4-bromophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 122172229
4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide
CID 87624462
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[(4-bromophenyl)methyl]-4-hydroxy-3-prop-1-enylbenzamide
CID 72610018
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
N-[(4-bromophenyl)methyl]-3-[3-(hydroxycarbamoyl)phenyl]benzamide
CID 87468856
4-bromo-N-[[4-(chloromethyl)phenyl]methyl]benzamide
CID 107233417
3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide
CID 61090989
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide (CID 11540529) is N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide is CCN1CC(CC(=O)NO)S(=O)(=O)c2ccc(C(=O)NCc3ccc(Br)cc3)cc21.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
The InChIKey is HPYMOIBPOOGKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-2-24-12-16(10-19(25)23-27)30(28,29)18-8-5-14(9-17(18)24)20(26)22-11-13-3-6-15(21)7-4-13/h3-9,16,27H,2,10-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide has a molecular weight of 496.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 11540529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).