1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane

C20H25Cl2N3O2S — CID 143565905

IUPAC1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane
SMILESO=S(=O)([C@@H]1CCC2C=CC=C[C@@H]2C1)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C20H25Cl2N3O2S/c21-18-13-23-14-19(22)20(18)24-8-3-9-25(11-10-24)28(26,27)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-5,13-17H,3,6-12H2/t15?,16-,17-/m1/s1
InChIKeyLQGOZNIBYDDWEM-YJEKIOLLSA-N
MW442.41 g/mol
LogP4.14
Rot. Bonds3

About 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane

1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane (PubChem CID 143565905) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane
PubChem CID143565905
Molecular FormulaC20H25Cl2N3O2S
Molecular Weight442.41 g/mol
Exact Mass441.10
IUPAC Name1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane
SMILESO=S(=O)([C@@H]1CCC2C=CC=C[C@@H]2C1)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C20H25Cl2N3O2S/c21-18-13-23-14-19(22)20(18)24-8-3-9-25(11-10-24)28(26,27)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-5,13-17H,3,6-12H2/t15?,16-,17-/m1/s1
InChIKeyLQGOZNIBYDDWEM-YJEKIOLLSA-N
XLogP4.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-sulfonamide
CID 118068187
1-(5-chloropyrimidin-2-yl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 154580991
1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24852724
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane
CID 24852723
2-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]sulfonylquinoline
CID 68554108
4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide
CID 118326980
1-(3,5-dichloro-4-pyridinyl)-N-methylpiperidin-4-amine
CID 121224439
1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 163343947
1-cyclopropylsulfonyl-4-(6-methyl-2-pyridinyl)-1,4-diazepane
CID 163346171
1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile
CID 45275464
3,5-dichloro-4-(4-methoxypiperidin-1-yl)pyridine
CID 174621595

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane (CID 143565905) is 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane is O=S(=O)([C@@H]1CCC2C=CC=C[C@@H]2C1)N1CCCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane?
The InChIKey is LQGOZNIBYDDWEM-YJEKIOLLSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c21-18-13-23-14-19(22)20(18)24-8-3-9-25(11-10-24)28(26,27)17-7-6-15-4-1-2-5-16(15)12-17/h1-2,4-5,13-17H,3,6-12H2/t15?,16-,17-/m1/s1.
What are the key properties of 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane?
1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane has a molecular weight of 442.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,8aS)-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl]sulfonyl]-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 143565905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).