N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide

C17H30N4O2S — CID 42516275

IUPACN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C17H30N4O2S/c1-4-12-24(22,23)20-15(3)16-13-18-17(19-14(16)2)21-10-8-6-5-7-9-11-21/h13,15,20H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyUJCDTOFQMOQLEJ-HNNXBMFYSA-N
MW354.52 g/mol
LogP2.95
Rot. Bonds6

About N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide

N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide (PubChem CID 42516275) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide
PubChem CID42516275
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC NameN-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C17H30N4O2S/c1-4-12-24(22,23)20-15(3)16-13-18-17(19-14(16)2)21-10-8-6-5-7-9-11-21/h13,15,20H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyUJCDTOFQMOQLEJ-HNNXBMFYSA-N
XLogP2.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide (CID 42516275) is N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@@H](C)c1cnc(N2CCCCCCC2)nc1C.
What is the InChIKey of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide?
The InChIKey is UJCDTOFQMOQLEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-12-24(22,23)20-15(3)16-13-18-17(19-14(16)2)21-10-8-6-5-7-9-11-21/h13,15,20H,4-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide?
N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide has a molecular weight of 354.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 42516275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).