5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride

C14H17BrClNO3S — CID 65372007

IUPAC5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
SMILESO=C(c1ccc(Br)c(S(=O)(=O)Cl)c1)N1CCCCCCC1
InChIInChI=1S/C14H17BrClNO3S/c15-12-7-6-11(10-13(12)21(16,19)20)14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyDHSYAFFCEURWMF-UHFFFAOYSA-N
MW394.72 g/mol
LogP3.78
Rot. Bonds2

About 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride

5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride (PubChem CID 65372007) has the molecular formula C14H17BrClNO3S and a molecular weight of 394.72 g/mol. Its IUPAC name is 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
PubChem CID65372007
Molecular FormulaC14H17BrClNO3S
Molecular Weight394.72 g/mol
Exact Mass392.98
IUPAC Name5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
SMILESO=C(c1ccc(Br)c(S(=O)(=O)Cl)c1)N1CCCCCCC1
InChIInChI=1S/C14H17BrClNO3S/c15-12-7-6-11(10-13(12)21(16,19)20)14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2
InChIKeyDHSYAFFCEURWMF-UHFFFAOYSA-N
XLogP3.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366751
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78769697
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
5-(azepane-1-carbonyl)-2-bromo-3-chlorobenzenesulfonamide
CID 81291287
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109

Frequently Asked Questions

What is the IUPAC name of 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride?
The IUPAC name of 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride (CID 65372007) is 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride.
What is the SMILES notation for 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride?
The canonical SMILES for 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride is O=C(c1ccc(Br)c(S(=O)(=O)Cl)c1)N1CCCCCCC1.
What is the InChIKey of 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride?
The InChIKey is DHSYAFFCEURWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3S/c15-12-7-6-11(10-13(12)21(16,19)20)14(18)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9H2.
What are the key properties of 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride?
5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride has a molecular weight of 394.72 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride is sourced from PubChem (CID 65372007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).