4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide

C13H19N5O2S — CID 82898113

IUPAC4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C13H19N5O2S/c1-15-21(19,20)11-4-5-12(14)13(6-11)17(2)8-10-7-16-18(3)9-10/h4-7,9,15H,8,14H2,1-3H3
InChIKeyFKIIIHIFDLRWNF-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.55
Rot. Bonds5

About 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide

4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide (PubChem CID 82898113) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
PubChem CID82898113
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C13H19N5O2S/c1-15-21(19,20)11-4-5-12(14)13(6-11)17(2)8-10-7-16-18(3)9-10/h4-7,9,15H,8,14H2,1-3H3
InChIKeyFKIIIHIFDLRWNF-UHFFFAOYSA-N
XLogP0.55
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.55
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

methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
CID 82784994
4-amino-3-[2-hydroxyethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 82898644
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
4-amino-N-methyl-3-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 82899686
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 104834246
8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557
5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine
CID 61438201
6-N-methyl-6-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,3,6-triamine
CID 79827181
4-amino-3-(dipropylamino)-N-methylbenzenesulfonamide
CID 82898904
4-chloro-2-N-[(1-ethylpyrazol-4-yl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466249
4-amino-3-[methyl(pyridin-4-ylmethyl)amino]benzenesulfonamide
CID 82907539

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide (CID 82898113) is 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(N(C)Cc2cnn(C)c2)c1.
What is the InChIKey of 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide?
The InChIKey is FKIIIHIFDLRWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-15-21(19,20)11-4-5-12(14)13(6-11)17(2)8-10-7-16-18(3)9-10/h4-7,9,15H,8,14H2,1-3H3.
What are the key properties of 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide?
4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 82898113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).