(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride

C19H30ClNO2S2 — CID 141486185

IUPAC(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1sc(S(C)(=O)=O)cc1C1CC1)C2(C)C.Cl
InChIInChI=1S/C19H29NO2S2.ClH/c1-11-15-7-13(19(15,2)3)8-16(11)20-10-17-14(12-5-6-12)9-18(23-17)24(4,21)22;/h9,11-13,15-16,20H,5-8,10H2,1-4H3;1H/t11-,13+,15-,16-;/m1./s1
InChIKeyPJUVFZADWRELKU-GZEIEDQUSA-N
MW404.04 g/mol
LogP4.61
Rot. Bonds5

About (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride

(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (PubChem CID 141486185) has the molecular formula C19H30ClNO2S2 and a molecular weight of 404.04 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
PubChem CID141486185
Molecular FormulaC19H30ClNO2S2
Molecular Weight404.04 g/mol
Exact Mass403.14
IUPAC Name(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1sc(S(C)(=O)=O)cc1C1CC1)C2(C)C.Cl
InChIInChI=1S/C19H29NO2S2.ClH/c1-11-15-7-13(19(15,2)3)8-16(11)20-10-17-14(12-5-6-12)9-18(23-17)24(4,21)22;/h9,11-13,15-16,20H,5-8,10H2,1-4H3;1H/t11-,13+,15-,16-;/m1./s1
InChIKeyPJUVFZADWRELKU-GZEIEDQUSA-N
XLogP4.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.04
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The IUPAC name of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (CID 141486185) is (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.
What is the SMILES notation for (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The canonical SMILES for (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1sc(S(C)(=O)=O)cc1C1CC1)C2(C)C.Cl.
What is the InChIKey of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The InChIKey is PJUVFZADWRELKU-GZEIEDQUSA-N. The full InChI is InChI=1S/C19H29NO2S2.ClH/c1-11-15-7-13(19(15,2)3)8-16(11)20-10-17-14(12-5-6-12)9-18(23-17)24(4,21)22;/h9,11-13,15-16,20H,5-8,10H2,1-4H3;1H/t11-,13+,15-,16-;/m1./s1.
What are the key properties of (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride has a molecular weight of 404.04 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methylsulfonylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is sourced from PubChem (CID 141486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).