[(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

C17H17Cl2N5O3S — CID 135150585

IUPAC[(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
SMILESO=C(c1cn[nH]n1)N1[C@@H]2CC[C@H]1[C@H]1CN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)C[C@H]12
InChIInChI=1S/C17H17Cl2N5O3S/c18-9-3-10(19)5-11(4-9)28(26,27)23-7-12-13(8-23)16-2-1-15(12)24(16)17(25)14-6-20-22-21-14/h3-6,12-13,15-16H,1-2,7-8H2,(H,20,21,22)/t12-,13+,15-,16+
InChIKeyHLWNWWWNDFAWIU-SDSIWUNFSA-N
MW442.33 g/mol
LogP2.04
Rot. Bonds3

About [(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

[(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 (PubChem CID 135150585) has the molecular formula C17H17Cl2N5O3S and a molecular weight of 442.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135150585
Molecular FormulaC17H17Cl2N5O3S
Molecular Weight442.33 g/mol
Exact Mass441.04
IUPAC Name[(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
SMILESO=C(c1cn[nH]n1)N1[C@@H]2CC[C@H]1[C@H]1CN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)C[C@H]12
InChIInChI=1S/C17H17Cl2N5O3S/c18-9-3-10(19)5-11(4-9)28(26,27)23-7-12-13(8-23)16-2-1-15(12)24(16)17(25)14-6-20-22-21-14/h3-6,12-13,15-16H,1-2,7-8H2,(H,20,21,22)/t12-,13+,15-,16+
InChIKeyHLWNWWWNDFAWIU-SDSIWUNFSA-N
XLogP2.04
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S,6R,7R)-10-(2-chloro-3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150554
[(1R,2S,6R,7S)-10-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150558
[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150559
[(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
[(1S,2R,6S,7R)-4-(3-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
CID 135150570
[(1R,2S,6R,7S)-10-(3,5-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150574
[(1R,2S,6R,7S)-10-(3-chloro-2-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150583
[(1R,2S,6R,7S)-10-(4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150588
[(1R,2S,6R,7S)-10-(3,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150592
2-fluoro-5-[[(1R,2R,6S,7S)-4-(2H-triazole-4-carbonyl)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]sulfonyl]benzonitrile
CID 135150601
[(1R,2R,6S,7S)-10-(5-chloro-2-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150628
[(1R,2S,6R,7S)-10-(2-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150629

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cn[nH]n1)N1[C@@H]2CC[C@H]1[C@H]1CN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is HLWNWWWNDFAWIU-SDSIWUNFSA-N. The full InChI is InChI=1S/C17H17Cl2N5O3S/c18-9-3-10(19)5-11(4-9)28(26,27)23-7-12-13(8-23)16-2-1-15(12)24(16)17(25)14-6-20-22-21-14/h3-6,12-13,15-16H,1-2,7-8H2,(H,20,21,22)/t12-,13+,15-,16+.
What are the key properties of [(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?
[(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 has a molecular weight of 442.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135150585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).