2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide

C23H35N3O2S — CID 134468937

IUPAC2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCS(N)(=O)=O)CC2)C1
InChIInChI=1S/C23H35N3O2S/c1-2-19(14-18-6-4-3-5-7-18)21-15-22(21)25-20-16-23(17-20)8-10-26(11-9-23)12-13-29(24,27)28/h3-7,14,20-22,25H,2,8-13,15-17H2,1H3,(H2,24,27,28)/b19-14+/t21-,22+/m0/s1
InChIKeyOHMWNRGWKVNFAG-ISHKIFBASA-N
MW417.62 g/mol
LogP2.99
Rot. Bonds8

About 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide

2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide (PubChem CID 134468937) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide
PubChem CID134468937
Molecular FormulaC23H35N3O2S
Molecular Weight417.62 g/mol
Exact Mass417.24
IUPAC Name2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCS(N)(=O)=O)CC2)C1
InChIInChI=1S/C23H35N3O2S/c1-2-19(14-18-6-4-3-5-7-18)21-15-22(21)25-20-16-23(17-20)8-10-26(11-9-23)12-13-29(24,27)28/h3-7,14,20-22,25H,2,8-13,15-17H2,1H3,(H2,24,27,28)/b19-14+/t21-,22+/m0/s1
InChIKeyOHMWNRGWKVNFAG-ISHKIFBASA-N
XLogP2.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide?
The IUPAC name of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide (CID 134468937) is 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide.
What is the SMILES notation for 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide?
The canonical SMILES for 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCS(N)(=O)=O)CC2)C1.
What is the InChIKey of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide?
The InChIKey is OHMWNRGWKVNFAG-ISHKIFBASA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-2-19(14-18-6-4-3-5-7-18)21-15-22(21)25-20-16-23(17-20)8-10-26(11-9-23)12-13-29(24,27)28/h3-7,14,20-22,25H,2,8-13,15-17H2,1H3,(H2,24,27,28)/b19-14+/t21-,22+/m0/s1.
What are the key properties of 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide?
2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide has a molecular weight of 417.62 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]ethanesulfonamide is sourced from PubChem (CID 134468937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).