N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide

C13H23N3O2S2 — CID 47320515

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide
SMILESCc1nc(C)c(C(C)NS(=O)(=O)N2CCCCCC2)s1
InChIInChI=1S/C13H23N3O2S2/c1-10-13(19-12(3)14-10)11(2)15-20(17,18)16-8-6-4-5-7-9-16/h11,15H,4-9H2,1-3H3
InChIKeyLEKALJXKTLWXRZ-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.53
Rot. Bonds4

About N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide (PubChem CID 47320515) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide
PubChem CID47320515
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide
SMILESCc1nc(C)c(C(C)NS(=O)(=O)N2CCCCCC2)s1
InChIInChI=1S/C13H23N3O2S2/c1-10-13(19-12(3)14-10)11(2)15-20(17,18)16-8-6-4-5-7-9-16/h11,15H,4-9H2,1-3H3
InChIKeyLEKALJXKTLWXRZ-UHFFFAOYSA-N
XLogP2.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide (CID 47320515) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide is Cc1nc(C)c(C(C)NS(=O)(=O)N2CCCCCC2)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide?
The InChIKey is LEKALJXKTLWXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-10-13(19-12(3)14-10)11(2)15-20(17,18)16-8-6-4-5-7-9-16/h11,15H,4-9H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide has a molecular weight of 317.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]azepane-1-sulfonamide is sourced from PubChem (CID 47320515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).