N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide

C12H21N3O2S2 — CID 124595114

IUPACN-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide
SMILESCC[C@H](NS(=O)(=O)N1CCCCCC1)c1nccs1
InChIInChI=1S/C12H21N3O2S2/c1-2-11(12-13-7-10-18-12)14-19(16,17)15-8-5-3-4-6-9-15/h7,10-11,14H,2-6,8-9H2,1H3/t11-/m0/s1
InChIKeyAKADQCOTSOVCMA-NSHDSACASA-N
MW303.45 g/mol
LogP2.30
Rot. Bonds5

About N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide

N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide (PubChem CID 124595114) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide
PubChem CID124595114
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC NameN-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide
SMILESCC[C@H](NS(=O)(=O)N1CCCCCC1)c1nccs1
InChIInChI=1S/C12H21N3O2S2/c1-2-11(12-13-7-10-18-12)14-19(16,17)15-8-5-3-4-6-9-15/h7,10-11,14H,2-6,8-9H2,1H3/t11-/m0/s1
InChIKeyAKADQCOTSOVCMA-NSHDSACASA-N
XLogP2.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide (CID 124595114) is N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide is CC[C@H](NS(=O)(=O)N1CCCCCC1)c1nccs1.
What is the InChIKey of N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide?
The InChIKey is AKADQCOTSOVCMA-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-2-11(12-13-7-10-18-12)14-19(16,17)15-8-5-3-4-6-9-15/h7,10-11,14H,2-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide?
N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide has a molecular weight of 303.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-thiazol-2-yl)propyl]azepane-1-sulfonamide is sourced from PubChem (CID 124595114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).