2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide

C11H12BrN3O2S2 — CID 112674999

IUPAC2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
SMILESNc1c(NCc2sccc2Br)cccc1S(N)(=O)=O
InChIInChI=1S/C11H12BrN3O2S2/c12-7-4-5-18-9(7)6-15-8-2-1-3-10(11(8)13)19(14,16)17/h1-5,15H,6,13H2,(H2,14,16,17)
InChIKeyXSKSSTKBJSHHDH-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.35
Rot. Bonds4

About 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide

2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide (PubChem CID 112674999) has the molecular formula C11H12BrN3O2S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
PubChem CID112674999
Molecular FormulaC11H12BrN3O2S2
Molecular Weight362.27 g/mol
Exact Mass360.96
IUPAC Name2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
SMILESNc1c(NCc2sccc2Br)cccc1S(N)(=O)=O
InChIInChI=1S/C11H12BrN3O2S2/c12-7-4-5-18-9(7)6-15-8-2-1-3-10(11(8)13)19(14,16)17/h1-5,15H,6,13H2,(H2,14,16,17)
InChIKeyXSKSSTKBJSHHDH-UHFFFAOYSA-N
XLogP2.35
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
CID 115379961
2-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 115992788
N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline
CID 63488585
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
1-N-[(3-bromothiophen-2-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380037
4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide
CID 82902613
3-[(3-bromothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 115380075
2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
CID 115469151
2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
CID 115992748
1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380101
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393454
2-amino-3-[(3-methyl-2-propan-2-ylbutyl)amino]benzenesulfonamide
CID 102903616

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide (CID 112674999) is 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide is Nc1c(NCc2sccc2Br)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide?
The InChIKey is XSKSSTKBJSHHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S2/c12-7-4-5-18-9(7)6-15-8-2-1-3-10(11(8)13)19(14,16)17/h1-5,15H,6,13H2,(H2,14,16,17).
What are the key properties of 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide?
2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide has a molecular weight of 362.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 112674999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).