4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane

C12H15Cl2NO2S2 — CID 107091043

IUPAC4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCCSCC1
InChIInChI=1S/C12H15Cl2NO2S2/c13-9-10-2-3-11(8-12(10)14)19(16,17)15-4-1-6-18-7-5-15/h2-3,8H,1,4-7,9H2
InChIKeyLNJVBXOCDKHAHK-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.21
Rot. Bonds3

About 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane

4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane (PubChem CID 107091043) has the molecular formula C12H15Cl2NO2S2 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
PubChem CID107091043
Molecular FormulaC12H15Cl2NO2S2
Molecular Weight340.30 g/mol
Exact Mass338.99
IUPAC Name4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCCSCC1
InChIInChI=1S/C12H15Cl2NO2S2/c13-9-10-2-3-11(8-12(10)14)19(16,17)15-4-1-6-18-7-5-15/h2-3,8H,1,4-7,9H2
InChIKeyLNJVBXOCDKHAHK-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107090927
4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
CID 86992430
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3-dimethylthiomorpholine
CID 107091117
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
N-[(2-chloro-4-piperidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091179
4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
CID 61419371
N-ethyl-4-(1,4-thiazepan-4-ylsulfonyl)pyridin-2-amine
CID 62152799

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane?
The IUPAC name of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane (CID 107091043) is 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane is O=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCCSCC1.
What is the InChIKey of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane?
The InChIKey is LNJVBXOCDKHAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2S2/c13-9-10-2-3-11(8-12(10)14)19(16,17)15-4-1-6-18-7-5-15/h2-3,8H,1,4-7,9H2.
What are the key properties of 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane?
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane has a molecular weight of 340.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane is sourced from PubChem (CID 107091043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).