N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide

C13H22N2O3S2 — CID 103414854

IUPACN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCC2(O)CCC(C)(C)CC2)s1
InChIInChI=1S/C13H22N2O3S2/c1-10-14-8-11(19-10)20(17,18)15-9-13(16)6-4-12(2,3)5-7-13/h8,15-16H,4-7,9H2,1-3H3
InChIKeyBJPAFYGVFXKGJK-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.06
Rot. Bonds4

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

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 103414854) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
PubChem CID103414854
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)NCC2(O)CCC(C)(C)CC2)s1
InChIInChI=1S/C13H22N2O3S2/c1-10-14-8-11(19-10)20(17,18)15-9-13(16)6-4-12(2,3)5-7-13/h8,15-16H,4-7,9H2,1-3H3
InChIKeyBJPAFYGVFXKGJK-UHFFFAOYSA-N
XLogP2.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide (CID 103414854) is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)NCC2(O)CCC(C)(C)CC2)s1.
What is the InChIKey of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is BJPAFYGVFXKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-10-14-8-11(19-10)20(17,18)15-9-13(16)6-4-12(2,3)5-7-13/h8,15-16H,4-7,9H2,1-3H3.
What are the key properties of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide?
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 318.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103414854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).