N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide

C12H15N3O3S2 — CID 81089930

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
SMILESCc1[nH]c(=O)sc1S(=O)(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C12H15N3O3S2/c1-8-11(19-12(16)15-8)20(17,18)14-7-10-4-2-9(6-13)3-5-10/h2-5,14H,6-7,13H2,1H3,(H,15,16)
InChIKeyWKDRBKVGBNEVFA-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.68
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide

N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide (PubChem CID 81089930) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
PubChem CID81089930
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
SMILESCc1[nH]c(=O)sc1S(=O)(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C12H15N3O3S2/c1-8-11(19-12(16)15-8)20(17,18)14-7-10-4-2-9(6-13)3-5-10/h2-5,14H,6-7,13H2,1H3,(H,15,16)
InChIKeyWKDRBKVGBNEVFA-UHFFFAOYSA-N
XLogP0.68
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide (CID 81089930) is N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide is Cc1[nH]c(=O)sc1S(=O)(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide?
The InChIKey is WKDRBKVGBNEVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8-11(19-12(16)15-8)20(17,18)14-7-10-4-2-9(6-13)3-5-10/h2-5,14H,6-7,13H2,1H3,(H,15,16).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide?
N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide has a molecular weight of 313.40 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 81089930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).