2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol

C12H17Cl2N3O3S — CID 103833928

IUPAC2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H17Cl2N3O3S/c13-11-8-10(9-15-12(11)14)21(19,20)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2
InChIKeyIFJCTXIMVQXNFS-UHFFFAOYSA-N
MW354.26 g/mol
LogP1.08
Rot. Bonds4

About 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 103833928) has the molecular formula C12H17Cl2N3O3S and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
PubChem CID103833928
Molecular FormulaC12H17Cl2N3O3S
Molecular Weight354.26 g/mol
Exact Mass353.04
IUPAC Name2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C12H17Cl2N3O3S/c13-11-8-10(9-15-12(11)14)21(19,20)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2
InChIKeyIFJCTXIMVQXNFS-UHFFFAOYSA-N
XLogP1.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]piperazin-1-yl]ethanol
CID 64606200
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
CID 4730925
2-[4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107216901
2-[4-[(6-hydrazinyl-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 107223463
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
CID 64608038
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-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501308
(3R)-1-[(5,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 103834699
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-4-phenylpiperazine
CID 110295033
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol (CID 103833928) is 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol is O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is IFJCTXIMVQXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O3S/c13-11-8-10(9-15-12(11)14)21(19,20)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2.
What are the key properties of 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 354.26 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 103833928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).