N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide

C10H19BrF2N2O2S — CID 107492735

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
SMILESO=S(=O)(N1CCCCCC1)N(CCBr)CC(F)F
InChIInChI=1S/C10H19BrF2N2O2S/c11-5-8-15(9-10(12)13)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9H2
InChIKeyPJJNCQBDIDKEGY-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.07
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide (PubChem CID 107492735) has the molecular formula C10H19BrF2N2O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
PubChem CID107492735
Molecular FormulaC10H19BrF2N2O2S
Molecular Weight349.24 g/mol
Exact Mass348.03
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
SMILESO=S(=O)(N1CCCCCC1)N(CCBr)CC(F)F
InChIInChI=1S/C10H19BrF2N2O2S/c11-5-8-15(9-10(12)13)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9H2
InChIKeyPJJNCQBDIDKEGY-UHFFFAOYSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopropyl)-N-methylpiperidine-1-sulfonamide
CID 80671423
N-(2-bromoethyl)-N-cyclobutylpyrrolidine-1-sulfonamide
CID 102873540
N-(2-hydroxypropyl)-N-methylpiperidine-1-sulfonamide
CID 62333146
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methoxyethanesulfonamide
CID 107492779
N-butyl-N-ethylpiperidine-1-sulfonamide
CID 86920062
N-butyl-N-(2-chloroethyl)azepane-1-sulfonamide
CID 63396937
1-(difluoromethylsulfonyl)azepane
CID 58435955
N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiophene-2-sulfonamide
CID 107492734
N-(2-hydroxyethyl)-N-(2-methoxyethyl)azepane-1-sulfonamide
CID 115754309
N-propyl-N-prop-2-ynylpyrrolidine-1-sulfonamide
CID 78942640
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
N-(2-hydroxyethyl)-N-prop-2-enylpyrrolidine-1-sulfonamide
CID 115754648

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide (CID 107492735) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide is O=S(=O)(N1CCCCCC1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
The InChIKey is PJJNCQBDIDKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrF2N2O2S/c11-5-8-15(9-10(12)13)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide has a molecular weight of 349.24 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide is sourced from PubChem (CID 107492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).