cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine

C18H22F3N5O3S — CID 162621941

IUPACcyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine
SMILESC[C@@H]1C[C@H](N)C[C@@H]1n1c(C(F)(F)F)nc2cnc3[nH]ccc3c21.O=S(=O)(O)C1CC1
InChIInChI=1S/C15H16F3N5.C3H6O3S/c1-7-4-8(19)5-11(7)23-12-9-2-3-20-13(9)21-6-10(12)22-14(23)15(16,17)18;4-7(5,6)3-1-2-3/h2-3,6-8,11H,4-5,19H2,1H3,(H,20,21);3H,1-2H2,(H,4,5,6)/t7-,8+,11+;/m1./s1
InChIKeyMGGKZDWBOZZVCJ-YTMBMSNTSA-N
MW445.47 g/mol
LogP3.27
Rot. Bonds2

About cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine

cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine (PubChem CID 162621941) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine
PubChem CID162621941
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Namecyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine
SMILESC[C@@H]1C[C@H](N)C[C@@H]1n1c(C(F)(F)F)nc2cnc3[nH]ccc3c21.O=S(=O)(O)C1CC1
InChIInChI=1S/C15H16F3N5.C3H6O3S/c1-7-4-8(19)5-11(7)23-12-9-2-3-20-13(9)21-6-10(12)22-14(23)15(16,17)18;4-7(5,6)3-1-2-3/h2-3,6-8,11H,4-5,19H2,1H3,(H,20,21);3H,1-2H2,(H,4,5,6)/t7-,8+,11+;/m1./s1
InChIKeyMGGKZDWBOZZVCJ-YTMBMSNTSA-N
XLogP3.27
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine with MolForge

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Related Compounds

N-[(1S,3S,4R)-3-(4-cyclopropyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylcyclopentyl]cyclopropanesulfonamide
CID 58557791
3-[(1S,2R,4S)-4-(cyclopropylsulfonylmethyl)-2-ethylcyclopentyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 157188650
4-(1H-imidazol-2-yl)-3-[1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 171773257
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
N-[[3-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 71461373
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
2-[3-[4-(methylsulfonylmethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 123897610
3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395338
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
4-(benzenesulfonyl)-3-(1-benzyl-3-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67345112

Frequently Asked Questions

What is the IUPAC name of cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine?
The IUPAC name of cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine (CID 162621941) is cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine.
What is the SMILES notation for cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine?
The canonical SMILES for cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine is C[C@@H]1C[C@H](N)C[C@@H]1n1c(C(F)(F)F)nc2cnc3[nH]ccc3c21.O=S(=O)(O)C1CC1.
What is the InChIKey of cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine?
The InChIKey is MGGKZDWBOZZVCJ-YTMBMSNTSA-N. The full InChI is InChI=1S/C15H16F3N5.C3H6O3S/c1-7-4-8(19)5-11(7)23-12-9-2-3-20-13(9)21-6-10(12)22-14(23)15(16,17)18;4-7(5,6)3-1-2-3/h2-3,6-8,11H,4-5,19H2,1H3,(H,20,21);3H,1-2H2,(H,4,5,6)/t7-,8+,11+;/m1./s1.
What are the key properties of cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine?
cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine has a molecular weight of 445.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanesulfonic acid;(1S,3R,4S)-3-methyl-4-[4-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclopentan-1-amine is sourced from PubChem (CID 162621941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).