5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide

C12H10BrClN2O3S2 — CID 80577321

IUPAC5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide
SMILESC/C(=N/O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Br)s2)c1
InChIInChI=1S/C12H10BrClN2O3S2/c1-7(15-17)8-3-2-4-9(5-8)16-21(18,19)11-6-10(14)12(13)20-11/h2-6,16-17H,1H3/b15-7-
InChIKeyJWFKTRWDEGREBR-CHHVJCJISA-N
MW409.71 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide

5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 80577321) has the molecular formula C12H10BrClN2O3S2 and a molecular weight of 409.71 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide
PubChem CID80577321
Molecular FormulaC12H10BrClN2O3S2
Molecular Weight409.71 g/mol
Exact Mass407.90
IUPAC Name5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide
SMILESC/C(=N/O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Br)s2)c1
InChIInChI=1S/C12H10BrClN2O3S2/c1-7(15-17)8-3-2-4-9(5-8)16-21(18,19)11-6-10(14)12(13)20-11/h2-6,16-17H,1H3/b15-7-
InChIKeyJWFKTRWDEGREBR-CHHVJCJISA-N
XLogP4.16
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-chloro-N-(3-methylsulfanylphenyl)thiophene-2-sulfonamide
CID 80578749
N-[3-(aminomethyl)phenyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577855
5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide
CID 80578453
5-bromo-4-chloro-N-(3-ethoxyphenyl)thiophene-2-sulfonamide
CID 80578716
4,5-dibromo-N-(3-chlorophenyl)thiophene-2-sulfonamide
CID 3830186
(NZ)-N-[1-[3-(cyclopropylsulfamoylamino)phenyl]ethylidene]hydroxylamine
CID 114809024
5-bromo-4-chloro-N-(2-hydroxy-6-methoxyphenyl)thiophene-2-sulfonamide
CID 114764783
N-(5-bromo-4-chlorothiophen-2-yl)sulfonylacetamide
CID 80580140
5-bromo-4-chloro-N-(3-chloro-4-ethoxyphenyl)thiophene-2-sulfonamide
CID 80577849
3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 31580807
5-bromo-N-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-sulfonamide
CID 107612767

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide (CID 80577321) is 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide is C/C(=N/O)c1cccc(NS(=O)(=O)c2cc(Cl)c(Br)s2)c1.
What is the InChIKey of 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is JWFKTRWDEGREBR-CHHVJCJISA-N. The full InChI is InChI=1S/C12H10BrClN2O3S2/c1-7(15-17)8-3-2-4-9(5-8)16-21(18,19)11-6-10(14)12(13)20-11/h2-6,16-17H,1H3/b15-7-.
What are the key properties of 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide?
5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 409.71 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 80577321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).