[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

C18H20ClN5O3S — CID 135150563

IUPAC[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1[C@@H]2CC[C@H]1[C@@H]1CN(C(=O)c3cn[nH]n3)C[C@@H]12
InChIInChI=1S/C18H20ClN5O3S/c1-10-3-2-4-13(19)17(10)28(26,27)24-15-5-6-16(24)12-9-23(8-11(12)15)18(25)14-7-20-22-21-14/h2-4,7,11-12,15-16H,5-6,8-9H2,1H3,(H,20,21,22)/t11-,12+,15+,16-
InChIKeyGUTHSTPBOGXARF-CRJCFHLZSA-N
MW421.91 g/mol
LogP1.69
Rot. Bonds3

About [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone (PubChem CID 135150563) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
PubChem CID135150563
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1[C@@H]2CC[C@H]1[C@@H]1CN(C(=O)c3cn[nH]n3)C[C@@H]12
InChIInChI=1S/C18H20ClN5O3S/c1-10-3-2-4-13(19)17(10)28(26,27)24-15-5-6-16(24)12-9-23(8-11(12)15)18(25)14-7-20-22-21-14/h2-4,7,11-12,15-16H,5-6,8-9H2,1H3,(H,20,21,22)/t11-,12+,15+,16-
InChIKeyGUTHSTPBOGXARF-CRJCFHLZSA-N
XLogP1.69
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone with MolForge

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Related Compounds

methyl 3-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzoate
CID 135150615
[(1R,2S,6R,7S)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150567
[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
CID 139593465
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 72882169
[(1S,2R,6S,7R)-4-(3,5-dichlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
CID 135150585
[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 142382086
[3-(2,4-dichlorophenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 170548700
2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116681175
[4-(2-chlorophenyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 112729784
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211188
5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole
CID 128899667
N-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]methanesulfonamide
CID 113226212

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone (CID 135150563) is [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone is Cc1cccc(Cl)c1S(=O)(=O)N1[C@@H]2CC[C@H]1[C@@H]1CN(C(=O)c3cn[nH]n3)C[C@@H]12.
What is the InChIKey of [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is GUTHSTPBOGXARF-CRJCFHLZSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-10-3-2-4-13(19)17(10)28(26,27)24-15-5-6-16(24)12-9-23(8-11(12)15)18(25)14-7-20-22-21-14/h2-4,7,11-12,15-16H,5-6,8-9H2,1H3,(H,20,21,22)/t11-,12+,15+,16-.
What are the key properties of [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 421.91 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 135150563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).