N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide

C12H23N3O2S2 — CID 164636592

IUPACN-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H](C)NCc1csc(CC)n1
InChIInChI=1S/C12H23N3O2S2/c1-4-6-19(16,17)14-7-10(3)13-8-11-9-18-12(5-2)15-11/h9-10,13-14H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyCMAUZZQFZDMHCN-JTQLQIEISA-N
MW305.47 g/mol
LogP1.51
Rot. Bonds9

About N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide

N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide (PubChem CID 164636592) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide
PubChem CID164636592
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC NameN-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@H](C)NCc1csc(CC)n1
InChIInChI=1S/C12H23N3O2S2/c1-4-6-19(16,17)14-7-10(3)13-8-11-9-18-12(5-2)15-11/h9-10,13-14H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyCMAUZZQFZDMHCN-JTQLQIEISA-N
XLogP1.51
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide?
The IUPAC name of N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide (CID 164636592) is N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@H](C)NCc1csc(CC)n1.
What is the InChIKey of N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide?
The InChIKey is CMAUZZQFZDMHCN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O2S2/c1-4-6-19(16,17)14-7-10(3)13-8-11-9-18-12(5-2)15-11/h9-10,13-14H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide?
N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide has a molecular weight of 305.47 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]propyl]propane-1-sulfonamide is sourced from PubChem (CID 164636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).