3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide

C12H17N5O2S — CID 61479680

IUPAC3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
SMILESCC(Cn1ccnc1)Nc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H17N5O2S/c1-9(7-17-5-4-15-8-17)16-12-3-2-10(6-11(12)13)20(14,18)19/h2-6,8-9,16H,7,13H2,1H3,(H2,14,18,19)
InChIKeyMZRMWQHRLBTLPO-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.61
Rot. Bonds5

About 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide

3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide (PubChem CID 61479680) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
PubChem CID61479680
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
SMILESCC(Cn1ccnc1)Nc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C12H17N5O2S/c1-9(7-17-5-4-15-8-17)16-12-3-2-10(6-11(12)13)20(14,18)19/h2-6,8-9,16H,7,13H2,1H3,(H2,14,18,19)
InChIKeyMZRMWQHRLBTLPO-UHFFFAOYSA-N
XLogP0.61
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
3-amino-4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479595
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
4-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-methoxybenzenesulfonamide
CID 81440827
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
1-[2-(sulfamoylamino)propyl]imidazole
CID 112686375
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859
2-amino-4-bromo-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61479287
2-(1-imidazol-1-ylpropan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 61482270
3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 54954455
4-(1-aminoethyl)-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61480807
5-N-(1-imidazol-1-ylpropan-2-yl)pyridine-2,5-diamine
CID 61479602

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide (CID 61479680) is 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide is CC(Cn1ccnc1)Nc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide?
The InChIKey is MZRMWQHRLBTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9(7-17-5-4-15-8-17)16-12-3-2-10(6-11(12)13)20(14,18)19/h2-6,8-9,16H,7,13H2,1H3,(H2,14,18,19).
What are the key properties of 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide?
3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 61479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).