N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide

C13H15N3O2S2 — CID 79672605

IUPACN-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)Nc1nc(-c2ccc(CN)cc2)cs1
InChIInChI=1S/C13H15N3O2S2/c1-2-7-20(17,18)16-13-15-12(9-19-13)11-5-3-10(8-14)4-6-11/h2-6,9H,1,7-8,14H2,(H,15,16)
InChIKeyIWMGCNYWXQHCBE-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.20
Rot. Bonds6

About N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide

N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide (PubChem CID 79672605) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide
PubChem CID79672605
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)Nc1nc(-c2ccc(CN)cc2)cs1
InChIInChI=1S/C13H15N3O2S2/c1-2-7-20(17,18)16-13-15-12(9-19-13)11-5-3-10(8-14)4-6-11/h2-6,9H,1,7-8,14H2,(H,15,16)
InChIKeyIWMGCNYWXQHCBE-UHFFFAOYSA-N
XLogP2.20
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 43602747
N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]-2-methylpropane-2-sulfonamide
CID 63689550
4-[4-(aminomethyl)phenyl]-N-(cyclopropylsulfamoyl)-1,3-thiazol-2-amine
CID 114810401
4-[4-(aminomethyl)phenyl]-N-(propylsulfamoyl)-1,3-thiazol-2-amine
CID 114810398
4-[4-(aminomethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 59828852
4-[4-(aminomethyl)phenyl]-N-(2,2-dimethylpropyl)-1,3-thiazol-2-amine
CID 59828904
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 43602534
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
4-(4-aminophenyl)-N-(methylsulfamoyl)-1,3-thiazol-2-amine
CID 114804525
N,N-dimethyl-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]benzenesulfonamide
CID 17405572
4-bromo-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 5076163
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]methanesulfonamide
CID 3254844

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide (CID 79672605) is N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)Nc1nc(-c2ccc(CN)cc2)cs1.
What is the InChIKey of N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide?
The InChIKey is IWMGCNYWXQHCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-2-7-20(17,18)16-13-15-12(9-19-13)11-5-3-10(8-14)4-6-11/h2-6,9H,1,7-8,14H2,(H,15,16).
What are the key properties of N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide?
N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide has a molecular weight of 309.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 79672605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).