cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine

C19H21N6O2S+ — CID 140733035

IUPACcis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine
SMILESCc1ccc(S(=O)(=O)[N+]2=CCc3c2ncc2nnc([C@@H]4CC[C@H](N)C4)n32)cc1
InChIInChI=1S/C19H21N6O2S/c1-12-2-6-15(7-3-12)28(26,27)24-9-8-16-19(24)21-11-17-22-23-18(25(16)17)13-4-5-14(20)10-13/h2-3,6-7,9,11,13-14H,4-5,8,10,20H2,1H3/q+1/t13-,14+/m1/s1
InChIKeyHKIMMKAENKFIAY-KGLIPLIRSA-N
MW397.48 g/mol
LogP1.69
Rot. Bonds3

About cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine

cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine (PubChem CID 140733035) has the molecular formula C19H21N6O2S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine
PubChem CID140733035
Molecular FormulaC19H21N6O2S+
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Namecis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine
SMILESCc1ccc(S(=O)(=O)[N+]2=CCc3c2ncc2nnc([C@@H]4CC[C@H](N)C4)n32)cc1
InChIInChI=1S/C19H21N6O2S/c1-12-2-6-15(7-3-12)28(26,27)24-9-8-16-19(24)21-11-17-22-23-18(25(16)17)13-4-5-14(20)10-13/h2-3,6-7,9,11,13-14H,4-5,8,10,20H2,1H3/q+1/t13-,14+/m1/s1
InChIKeyHKIMMKAENKFIAY-KGLIPLIRSA-N
XLogP1.69
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentylidene]acetate;ethyl 2-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentylidene]acetate;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-one
CID 160563316
3-chloro-N-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]propane-1-sulfonamide;(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
CID 160880919
N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]ethanesulfonamide
CID 118481357
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711
N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-1-phenylmethanesulfonamide
CID 118481405
1-[(1S)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]pyrrole-3-carbaldehyde
CID 58557922
3,5-difluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481413
cis-(1S,3R)-3-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclopentan-1-amine
CID 106323098
4-bromo-3-methyl-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481492
5-[[(1R,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile
CID 67998235
5-chloro-2-fluoro-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481457
3-methoxy-N-[(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]benzenesulfonamide
CID 118481468

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine (CID 140733035) is cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine is Cc1ccc(S(=O)(=O)[N+]2=CCc3c2ncc2nnc([C@@H]4CC[C@H](N)C4)n32)cc1.
What is the InChIKey of cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The InChIKey is HKIMMKAENKFIAY-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21N6O2S/c1-12-2-6-15(7-3-12)28(26,27)24-9-8-16-19(24)21-11-17-22-23-18(25(16)17)13-4-5-14(20)10-13/h2-3,6-7,9,11,13-14H,4-5,8,10,20H2,1H3/q+1/t13-,14+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine has a molecular weight of 397.48 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[5-(4-methylphenyl)sulfonyl-1,7,10,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-12-yl]cyclopentan-1-amine is sourced from PubChem (CID 140733035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).