N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide

C13H17N3O2S2 — CID 103413800

IUPACN-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C13H17N3O2S2/c1-3-16(9-11-4-6-12(14)7-5-11)20(17,18)13-8-15-10(2)19-13/h4-8H,3,9,14H2,1-2H3
InChIKeyVBSIRWSPKUUXLX-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.24
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide

N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103413800) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103413800
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)c1cnc(C)s1
InChIInChI=1S/C13H17N3O2S2/c1-3-16(9-11-4-6-12(14)7-5-11)20(17,18)13-8-15-10(2)19-13/h4-8H,3,9,14H2,1-2H3
InChIKeyVBSIRWSPKUUXLX-UHFFFAOYSA-N
XLogP2.24
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413803
N-(4-aminophenyl)-2-methyl-N-propyl-1,3-thiazole-5-sulfonamide
CID 103413967
3-[benzyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
CID 167750051
N-[(4-aminophenyl)methyl]-2,5-dichloro-N-ethylthiophene-3-sulfonamide
CID 43458765
4-amino-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61138237
N-[(4-aminophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 43458794
N-[(4-aminophenyl)methyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 43458785
N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide
CID 63245077
N-[1-(4-methoxyphenyl)propan-2-yl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 75388847
N-[(3-aminophenyl)methyl]-N-ethyl-5-methylthiophene-2-sulfonamide
CID 43459044
N-benzyl-2-methyl-N-pyridin-4-yl-1,3-thiazole-5-sulfonamide
CID 75388898
5-(aminomethyl)-N-ethyl-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 61449447

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide (CID 103413800) is N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide is CCN(Cc1ccc(N)cc1)S(=O)(=O)c1cnc(C)s1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is VBSIRWSPKUUXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-3-16(9-11-4-6-12(14)7-5-11)20(17,18)13-8-15-10(2)19-13/h4-8H,3,9,14H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide?
N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103413800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).