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

C12H16Cl3N2O2S- — CID 53350706

IUPAC1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
SMILESCN1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.[Cl-]
InChIInChI=1S/C12H16Cl2N2O2S.ClH/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10;/h3-4,9H,2,5-8H2,1H3;1H/p-1
InChIKeyQEEJWCVZQDMNPO-UHFFFAOYSA-M
MW358.70 g/mol
LogP-0.68
Rot. Bonds2

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

1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride (PubChem CID 53350706) has the molecular formula C12H16Cl3N2O2S- and a molecular weight of 358.70 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
PubChem CID53350706
Molecular FormulaC12H16Cl3N2O2S-
Molecular Weight358.70 g/mol
Exact Mass357.00
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
SMILESCN1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.[Cl-]
InChIInChI=1S/C12H16Cl2N2O2S.ClH/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10;/h3-4,9H,2,5-8H2,1H3;1H/p-1
InChIKeyQEEJWCVZQDMNPO-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-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
6-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
CID 28940779
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350610
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride (CID 53350706) is 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride is CN1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.[Cl-].
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
The InChIKey is QEEJWCVZQDMNPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16Cl2N2O2S.ClH/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10;/h3-4,9H,2,5-8H2,1H3;1H/p-1.
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride?
1-(3,4-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-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride is sourced from PubChem (CID 53350706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).