3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide

C12H13BrN2O2S2 — CID 43745616

IUPAC3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
SMILESCc1ccc(CNc2ccc(S(N)(=O)=O)cc2Br)s1
InChIInChI=1S/C12H13BrN2O2S2/c1-8-2-3-9(18-8)7-15-12-5-4-10(6-11(12)13)19(14,16)17/h2-6,15H,7H2,1H3,(H2,14,16,17)
InChIKeyZCYVMWQWVUWNCT-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.08
Rot. Bonds4

About 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide

3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide (PubChem CID 43745616) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
PubChem CID43745616
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
SMILESCc1ccc(CNc2ccc(S(N)(=O)=O)cc2Br)s1
InChIInChI=1S/C12H13BrN2O2S2/c1-8-2-3-9(18-8)7-15-12-5-4-10(6-11(12)13)19(14,16)17/h2-6,15H,7H2,1H3,(H2,14,16,17)
InChIKeyZCYVMWQWVUWNCT-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43683008
3-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 28614899
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79614192
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 54927107
3-bromo-4-(1,3-thiazol-2-ylmethylamino)benzenesulfonamide
CID 55248530
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115951514
3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747707
4-bromo-2-chloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43347207
3-bromo-N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 104776991
3-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 62055705
2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
6-bromo-2-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridin-3-amine
CID 104600033

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide (CID 43745616) is 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide is Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2Br)s1.
What is the InChIKey of 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide?
The InChIKey is ZCYVMWQWVUWNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c1-8-2-3-9(18-8)7-15-12-5-4-10(6-11(12)13)19(14,16)17/h2-6,15H,7H2,1H3,(H2,14,16,17).
What are the key properties of 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide?
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide has a molecular weight of 361.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 43745616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).