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

C17H19Cl2N3O2S — CID 24852723

IUPAC1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1cccc(S(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)c1
InChIInChI=1S/C17H19Cl2N3O2S/c1-13-4-2-5-14(10-13)25(23,24)22-7-3-6-21(8-9-22)17-15(18)11-20-12-16(17)19/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyHWCDTMHLEIDTFQ-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.60
Rot. Bonds3

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

1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 24852723) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID24852723
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1cccc(S(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)c1
InChIInChI=1S/C17H19Cl2N3O2S/c1-13-4-2-5-14(10-13)25(23,24)22-7-3-6-21(8-9-22)17-15(18)11-20-12-16(17)19/h2,4-5,10-12H,3,6-9H2,1H3
InChIKeyHWCDTMHLEIDTFQ-UHFFFAOYSA-N
XLogP3.60
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24852724
N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 110799696
1-(3-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 19132655
2-[[4-(3,5-dichloro-4-pyridinyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 24852838
1-(3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3716411
4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide
CID 118326980
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
CID 136514751
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane (CID 24852723) is 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane is Cc1cccc(S(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)c1.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is HWCDTMHLEIDTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-13-4-2-5-14(10-13)25(23,24)22-7-3-6-21(8-9-22)17-15(18)11-20-12-16(17)19/h2,4-5,10-12H,3,6-9H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane?
1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 400.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 24852723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).