1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol

C13H17Cl2NO4S — CID 56908943

IUPAC1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCCC(O)(CO)CC1
InChIInChI=1S/C13H17Cl2NO4S/c14-10-3-1-4-11(15)12(10)21(19,20)16-7-2-5-13(18,9-17)6-8-16/h1,3-4,17-18H,2,5-9H2
InChIKeyNCFYCLALBVVLPC-UHFFFAOYSA-N
MW354.26 g/mol
LogP1.89
Rot. Bonds3

About 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol

1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol (PubChem CID 56908943) has the molecular formula C13H17Cl2NO4S and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
PubChem CID56908943
Molecular FormulaC13H17Cl2NO4S
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC Name1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCCC(O)(CO)CC1
InChIInChI=1S/C13H17Cl2NO4S/c14-10-3-1-4-11(15)12(10)21(19,20)16-7-2-5-13(18,9-17)6-8-16/h1,3-4,17-18H,2,5-9H2
InChIKeyNCFYCLALBVVLPC-UHFFFAOYSA-N
XLogP1.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
CID 131895324
1-(2-chloro-6-fluorophenyl)sulfonyl-3-methylpiperidin-3-ol
CID 75508944
1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)phenyl]sulfonylazepan-4-ol
CID 56904142
1-(chloromethylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
CID 130640047
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol
CID 155991213
1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 71874703
1-(4-chlorophenyl)sulfonyl-4-(2,6-dichlorophenyl)sulfonylpiperazine
CID 35934098
2-amino-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119270072
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
4-(hydroxymethyl)-1-methylsulfonylpiperidin-4-ol
CID 130490728

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol (CID 56908943) is 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol is O=S(=O)(c1c(Cl)cccc1Cl)N1CCCC(O)(CO)CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is NCFYCLALBVVLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO4S/c14-10-3-1-4-11(15)12(10)21(19,20)16-7-2-5-13(18,9-17)6-8-16/h1,3-4,17-18H,2,5-9H2.
What are the key properties of 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol?
1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 354.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 56908943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).