2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide

C14H20N4O2S — CID 66129478

IUPAC2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1ccc(NCc2cncn2C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C14H20N4O2S/c1-10(2)18-9-16-7-13(18)8-17-12-5-4-11(3)14(6-12)21(15,19)20/h4-7,9-10,17H,8H2,1-3H3,(H2,15,19,20)
InChIKeyPDAPITHBEKLFST-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.03
Rot. Bonds5

About 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide

2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 66129478) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide
PubChem CID66129478
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1ccc(NCc2cncn2C(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C14H20N4O2S/c1-10(2)18-9-16-7-13(18)8-17-12-5-4-11(3)14(6-12)21(15,19)20/h4-7,9-10,17H,8H2,1-3H3,(H2,15,19,20)
InChIKeyPDAPITHBEKLFST-UHFFFAOYSA-N
XLogP2.03
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675
2-methyl-5-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 43663260
5-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130068
2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66163955
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66129294
methyl 4-methyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66130097
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
N-[4-[(3-propan-2-ylimidazol-4-yl)methylamino]phenyl]propanamide
CID 66131504
N-[(3-propan-2-ylimidazol-4-yl)methyl]-4-(triazol-2-yl)aniline
CID 66130925
4-chloro-2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130677
2-methyl-5-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43203342
2-chloro-5-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 107631241

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide (CID 66129478) is 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide is Cc1ccc(NCc2cncn2C(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is PDAPITHBEKLFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10(2)18-9-16-7-13(18)8-17-12-5-4-11(3)14(6-12)21(15,19)20/h4-7,9-10,17H,8H2,1-3H3,(H2,15,19,20).
What are the key properties of 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide?
2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 66129478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).