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

C12H11Br2ClN2O2S2 — CID 62956908

IUPAC3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C12H11Br2ClN2O2S2/c1-17(5-7-2-11(13)20-6-7)21(18,19)10-4-8(15)3-9(16)12(10)14/h2-4,6H,5,16H2,1H3
InChIKeyPXQKDKFDLYUOHX-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.33
Rot. Bonds4

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

3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide (PubChem CID 62956908) has the molecular formula C12H11Br2ClN2O2S2 and a molecular weight of 474.63 g/mol. Its IUPAC name is 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide
PubChem CID62956908
Molecular FormulaC12H11Br2ClN2O2S2
Molecular Weight474.63 g/mol
Exact Mass471.83
IUPAC Name3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1csc(Br)c1)S(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C12H11Br2ClN2O2S2/c1-17(5-7-2-11(13)20-6-7)21(18,19)10-4-8(15)3-9(16)12(10)14/h2-4,6H,5,16H2,1H3
InChIKeyPXQKDKFDLYUOHX-UHFFFAOYSA-N
XLogP4.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide (CID 62956908) is 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide is CN(Cc1csc(Br)c1)S(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide?
The InChIKey is PXQKDKFDLYUOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2ClN2O2S2/c1-17(5-7-2-11(13)20-6-7)21(18,19)10-4-8(15)3-9(16)12(10)14/h2-4,6H,5,16H2,1H3.
What are the key properties of 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide?
3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide has a molecular weight of 474.63 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 62956908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).