2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

C13H18ClFN2O3S — CID 63310054

IUPAC2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1cccc(Cl)c1F)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18ClFN2O3S/c14-11-3-1-4-12(13(11)15)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h1,3-4,18H,2,5-10H2
InChIKeyHUUITWZSPDBBDX-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 63310054) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID63310054
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1cccc(Cl)c1F)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18ClFN2O3S/c14-11-3-1-4-12(13(11)15)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h1,3-4,18H,2,5-10H2
InChIKeyHUUITWZSPDBBDX-UHFFFAOYSA-N
XLogP1.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 39657963
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 43589685
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668
2-[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107226271
2-[4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107223459
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
2-[4-(2,5-difluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84591436

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 63310054) is 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is O=S(=O)(c1cccc(Cl)c1F)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is HUUITWZSPDBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c14-11-3-1-4-12(13(11)15)21(19,20)17-6-2-5-16(7-8-17)9-10-18/h1,3-4,18H,2,5-10H2.
What are the key properties of 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol has a molecular weight of 336.82 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63310054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).