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

C13H18ClFN2O3S — CID 63310097

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18ClFN2O3S/c14-12-10-11(2-3-13(12)15)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyPJUWFLAMXBPZDN-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.17
Rot. Bonds4

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

2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 63310097) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID63310097
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H18ClFN2O3S/c14-12-10-11(2-3-13(12)15)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2
InChIKeyPJUWFLAMXBPZDN-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

1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 103833928
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054
2-[4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 16644901
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 63310097) is 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is PJUWFLAMXBPZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c14-12-10-11(2-3-13(12)15)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9H2.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
2-[4-(3-chloro-4-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-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63310097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).