N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide

C11H22BrNO2S — CID 80675003

IUPACN-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)N(C)CC1CC(Br)C1
InChIInChI=1S/C11H22BrNO2S/c1-9(2)4-5-16(14,15)13(3)8-10-6-11(12)7-10/h9-11H,4-8H2,1-3H3
InChIKeyVHRMPPCTTIOKPQ-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.47
Rot. Bonds6

About N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide

N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide (PubChem CID 80675003) has the molecular formula C11H22BrNO2S and a molecular weight of 312.27 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide
PubChem CID80675003
Molecular FormulaC11H22BrNO2S
Molecular Weight312.27 g/mol
Exact Mass311.06
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)N(C)CC1CC(Br)C1
InChIInChI=1S/C11H22BrNO2S/c1-9(2)4-5-16(14,15)13(3)8-10-6-11(12)7-10/h9-11H,4-8H2,1-3H3
InChIKeyVHRMPPCTTIOKPQ-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide (CID 80675003) is N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)N(C)CC1CC(Br)C1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide?
The InChIKey is VHRMPPCTTIOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO2S/c1-9(2)4-5-16(14,15)13(3)8-10-6-11(12)7-10/h9-11H,4-8H2,1-3H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide?
N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide has a molecular weight of 312.27 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 80675003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).