5-(azepan-1-ylsulfonyl)pentanoyl chloride

C11H20ClNO3S — CID 28704871

IUPAC5-(azepan-1-ylsulfonyl)pentanoyl chloride
SMILESO=C(Cl)CCCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H20ClNO3S/c12-11(14)7-3-6-10-17(15,16)13-8-4-1-2-5-9-13/h1-10H2
InChIKeyNVQPASDTLDGJEG-UHFFFAOYSA-N
MW281.80 g/mol
LogP2.13
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)pentanoyl chloride

5-(azepan-1-ylsulfonyl)pentanoyl chloride (PubChem CID 28704871) has the molecular formula C11H20ClNO3S and a molecular weight of 281.80 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)pentanoyl chloride.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)pentanoyl chloride
PubChem CID28704871
Molecular FormulaC11H20ClNO3S
Molecular Weight281.80 g/mol
Exact Mass281.09
IUPAC Name5-(azepan-1-ylsulfonyl)pentanoyl chloride
SMILESO=C(Cl)CCCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H20ClNO3S/c12-11(14)7-3-6-10-17(15,16)13-8-4-1-2-5-9-13/h1-10H2
InChIKeyNVQPASDTLDGJEG-UHFFFAOYSA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
4-(azepan-1-ylsulfonyl)butan-1-amine
CID 28704736
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
5-(azepan-1-ylsulfonyl)pentanenitrile
CID 28704816
N-(4-methoxybutyl)-5-piperidin-1-ylsulfonylpentanamide
CID 110617165
1-(3-bromopropylsulfonyl)pyrrolidine
CID 170985713
2-(azepan-1-ylsulfonyl)ethanesulfonyl chloride
CID 165475141
N-[(4-fluorophenyl)methyl]-5-piperidin-1-ylsulfonylpentanamide
CID 110299788
5-piperidin-1-ylsulfonyl-1-(2,5,5-trimethylmorpholin-4-yl)pentan-1-one
CID 110304785
N-(4-methoxyphenyl)-5-piperidin-1-ylsulfonylpentanamide
CID 110299866
N-benzyl-5-piperidin-1-ylsulfonyl-N-propan-2-ylpentanamide
CID 110299822
N-[4-(dimethylamino)phenyl]-5-piperidin-1-ylsulfonylpentanamide
CID 110299885

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)pentanoyl chloride?
The IUPAC name of 5-(azepan-1-ylsulfonyl)pentanoyl chloride (CID 28704871) is 5-(azepan-1-ylsulfonyl)pentanoyl chloride.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)pentanoyl chloride?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)pentanoyl chloride is O=C(Cl)CCCCS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)pentanoyl chloride?
The InChIKey is NVQPASDTLDGJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c12-11(14)7-3-6-10-17(15,16)13-8-4-1-2-5-9-13/h1-10H2.
What are the key properties of 5-(azepan-1-ylsulfonyl)pentanoyl chloride?
5-(azepan-1-ylsulfonyl)pentanoyl chloride has a molecular weight of 281.80 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)pentanoyl chloride is sourced from PubChem (CID 28704871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).