1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride

C12H16Cl3N2O2S- — CID 53350610

IUPAC1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
SMILESCN1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.[Cl-]
InChIInChI=1S/C12H16Cl2N2O2S.ClH/c1-15-6-3-7-16(9-8-15)19(17,18)11-5-2-4-10(13)12(11)14;/h2,4-5H,3,6-9H2,1H3;1H/p-1
InChIKeyDXNSHODAUNUOQM-UHFFFAOYSA-M
MW358.70 g/mol
LogP-0.68
Rot. Bonds2

About 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride

1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride (PubChem CID 53350610) has the molecular formula C12H16Cl3N2O2S- and a molecular weight of 358.70 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
PubChem CID53350610
Molecular FormulaC12H16Cl3N2O2S-
Molecular Weight358.70 g/mol
Exact Mass357.00
IUPAC Name1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
SMILESCN1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.[Cl-]
InChIInChI=1S/C12H16Cl2N2O2S.ClH/c1-15-6-3-7-16(9-8-15)19(17,18)11-5-2-4-10(13)12(11)14;/h2,4-5H,3,6-9H2,1H3;1H/p-1
InChIKeyDXNSHODAUNUOQM-UHFFFAOYSA-M
XLogP-0.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
CID 104773733
1-(2,3-dichlorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81103333
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 775480
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
1-(2,3-dichlorophenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 6736955
1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 21240790
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8754411
1-(2,3-dichlorophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 27305897
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 78862170

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride (CID 53350610) is 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride is CN1CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1.[Cl-].
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
The InChIKey is DXNSHODAUNUOQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16Cl2N2O2S.ClH/c1-15-6-3-7-16(9-8-15)19(17,18)11-5-2-4-10(13)12(11)14;/h2,4-5H,3,6-9H2,1H3;1H/p-1.
What are the key properties of 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride has a molecular weight of 358.70 g/mol, XLogP of -0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride is sourced from PubChem (CID 53350610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).