5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide

C12H11BrClFN2O2S2 — CID 61107890

IUPAC5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H11BrClFN2O2S2/c1-17(5-9-2-7(13)6-20-9)21(18,19)11-4-8(16)3-10(14)12(11)15/h2-4,6H,5,16H2,1H3
InChIKeyQVBMSSDWCPWKEY-UHFFFAOYSA-N
MW413.72 g/mol
LogP3.71
Rot. Bonds4

About 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide

5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 61107890) has the molecular formula C12H11BrClFN2O2S2 and a molecular weight of 413.72 g/mol. Its IUPAC name is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide
PubChem CID61107890
Molecular FormulaC12H11BrClFN2O2S2
Molecular Weight413.72 g/mol
Exact Mass411.91
IUPAC Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(Cc1cc(Br)cs1)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H11BrClFN2O2S2/c1-17(5-9-2-7(13)6-20-9)21(18,19)11-4-8(16)3-10(14)12(11)15/h2-4,6H,5,16H2,1H3
InChIKeyQVBMSSDWCPWKEY-UHFFFAOYSA-N
XLogP3.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-chloro-4-fluorophenyl)thiophene-2-sulfonamide
CID 1312471
Cyto3C3
CID 2805159
5-bromo-N-(3-chloro-2-fluorophenyl)thiophene-2-sulfonamide
CID 26952078
5-amino-3-chloro-2-fluoro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 43257670
5-amino-3-chloro-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43258948
5-amino-3-chloro-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 43296349
5-amino-3-chloro-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43527292
5-amino-3-chloro-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43527958
5-amino-3-chloro-2-fluoro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43534320
5-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
CID 43648503
5-bromo-N-(5-chloro-2-fluorophenyl)thiophene-2-sulfonamide
CID 60640523
3-bromo-N-(3-chloro-2-fluorophenyl)thiophene-2-sulfonamide
CID 61063010

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide (CID 61107890) is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide is CN(Cc1cc(Br)cs1)S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is QVBMSSDWCPWKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2O2S2/c1-17(5-9-2-7(13)6-20-9)21(18,19)11-4-8(16)3-10(14)12(11)15/h2-4,6H,5,16H2,1H3.
What are the key properties of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide?
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 413.72 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-chloro-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 61107890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).