3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide

C17H26N2O3S — CID 97336126

IUPAC3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide
SMILESCCO[C@H]1C[C@H](NCc2cccc(S(=O)(=O)NC)c2)C12CCC2
InChIInChI=1S/C17H26N2O3S/c1-3-22-16-11-15(17(16)8-5-9-17)19-12-13-6-4-7-14(10-13)23(20,21)18-2/h4,6-7,10,15-16,18-19H,3,5,8-9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyAJXXUHPHHZSREO-HOTGVXAUSA-N
MW338.47 g/mol
LogP2.03
Rot. Bonds7

About 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide

3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide (PubChem CID 97336126) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide
PubChem CID97336126
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide
SMILESCCO[C@H]1C[C@H](NCc2cccc(S(=O)(=O)NC)c2)C12CCC2
InChIInChI=1S/C17H26N2O3S/c1-3-22-16-11-15(17(16)8-5-9-17)19-12-13-6-4-7-14(10-13)23(20,21)18-2/h4,6-7,10,15-16,18-19H,3,5,8-9,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyAJXXUHPHHZSREO-HOTGVXAUSA-N
XLogP2.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-N-[(3-methoxyphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294565
3-[[[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]amino]methyl]phenol
CID 95971660
3-ethoxy-N-[(4-methylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295035
3-ethoxy-N-[(2-ethylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294485
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656
N-[(2-chlorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295569
3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573
N-[4-[[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]amino]phenyl]ethanesulfonamide
CID 124570805
3-ethoxy-N-(3-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65294372
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295482
3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine
CID 103700293
N-methyl-3-[(thian-3-ylamino)methyl]benzenesulfonamide
CID 86787431

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide (CID 97336126) is 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide is CCO[C@H]1C[C@H](NCc2cccc(S(=O)(=O)NC)c2)C12CCC2.
What is the InChIKey of 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is AJXXUHPHHZSREO-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-22-16-11-15(17(16)8-5-9-17)19-12-13-6-4-7-14(10-13)23(20,21)18-2/h4,6-7,10,15-16,18-19H,3,5,8-9,11-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide?
3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 97336126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).