2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide

C13H18N4O2S2 — CID 107115943

IUPAC2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1nc(CNc2cccc(S(=O)(=O)N(C)C)c2N)cs1
InChIInChI=1S/C13H18N4O2S2/c1-9-16-10(8-20-9)7-15-11-5-4-6-12(13(11)14)21(18,19)17(2)3/h4-6,8,15H,7,14H2,1-3H3
InChIKeyDCTWBYRGHSHJJC-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.90
Rot. Bonds5

About 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide

2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 107115943) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
PubChem CID107115943
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1nc(CNc2cccc(S(=O)(=O)N(C)C)c2N)cs1
InChIInChI=1S/C13H18N4O2S2/c1-9-16-10(8-20-9)7-15-11-5-4-6-12(13(11)14)21(18,19)17(2)3/h4-6,8,15H,7,14H2,1-3H3
InChIKeyDCTWBYRGHSHJJC-UHFFFAOYSA-N
XLogP1.90
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
2-[(2-methyl-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 61284204
2-ethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28781106
2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 107116297
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-iodo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28878584
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide
CID 61044463
2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 115992574
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide (CID 107115943) is 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide is Cc1nc(CNc2cccc(S(=O)(=O)N(C)C)c2N)cs1.
What is the InChIKey of 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is DCTWBYRGHSHJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-9-16-10(8-20-9)7-15-11-5-4-6-12(13(11)14)21(18,19)17(2)3/h4-6,8,15H,7,14H2,1-3H3.
What are the key properties of 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 326.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 107115943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).