trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide

C15H22N2O2S — CID 164631368

IUPACtrans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide
SMILESO=S(=O)(NC1CCCCNC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C15H22N2O2S/c18-20(19,17-13-8-4-5-9-16-11-13)15-10-14(15)12-6-2-1-3-7-12/h1-3,6-7,13-17H,4-5,8-11H2/t13?,14-,15+/m1/s1
InChIKeyQTSKETFPUOATFT-DMJDIKPUSA-N
MW294.42 g/mol
LogP1.60
Rot. Bonds4

About trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide

trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide (PubChem CID 164631368) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide
PubChem CID164631368
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametrans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide
SMILESO=S(=O)(NC1CCCCNC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C15H22N2O2S/c18-20(19,17-13-8-4-5-9-16-11-13)15-10-14(15)12-6-2-1-3-7-12/h1-3,6-7,13-17H,4-5,8-11H2/t13?,14-,15+/m1/s1
InChIKeyQTSKETFPUOATFT-DMJDIKPUSA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide?
The IUPAC name of trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide (CID 164631368) is trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide.
What is the SMILES notation for trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide?
The canonical SMILES for trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide is O=S(=O)(NC1CCCCNC1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide?
The InChIKey is QTSKETFPUOATFT-DMJDIKPUSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-20(19,17-13-8-4-5-9-16-11-13)15-10-14(15)12-6-2-1-3-7-12/h1-3,6-7,13-17H,4-5,8-11H2/t13?,14-,15+/m1/s1.
What are the key properties of trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide?
trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-(azepan-3-yl)-2-phenylcyclopropane-1-sulfonamide is sourced from PubChem (CID 164631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).