1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane

C17H19Cl2N3O3S — CID 24852724

IUPAC1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccccc1S(=O)(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H19Cl2N3O3S/c1-25-15-5-2-3-6-16(15)26(23,24)22-8-4-7-21(9-10-22)17-13(18)11-20-12-14(17)19/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyJEFALSCNAVYKHQ-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.30
Rot. Bonds4

About 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane

1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 24852724) has the molecular formula C17H19Cl2N3O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID24852724
Molecular FormulaC17H19Cl2N3O3S
Molecular Weight416.33 g/mol
Exact Mass415.05
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1ccccc1S(=O)(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H19Cl2N3O3S/c1-25-15-5-2-3-6-16(15)26(23,24)22-8-4-7-21(9-10-22)17-13(18)11-20-12-14(17)19/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyJEFALSCNAVYKHQ-UHFFFAOYSA-N
XLogP3.30
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
1-ethylsulfonyl-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 110799657
1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335122
1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane
CID 24852723
7-(2-methoxyphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56896970
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
3-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121061006
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
4-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 122335405
3-imidazol-1-yl-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 90539670
3-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060911
hydron;1-(2-methoxyphenyl)sulfonylpiperazine;chloride
CID 51066589

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane (CID 24852724) is 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane is COc1ccccc1S(=O)(=O)N1CCCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is JEFALSCNAVYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S/c1-25-15-5-2-3-6-16(15)26(23,24)22-8-4-7-21(9-10-22)17-13(18)11-20-12-14(17)19/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane?
1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 416.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 24852724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).