N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide

C14H21BrN2O2S — CID 106333342

IUPACN-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNC1CC(c2ccccc2Br)C1
InChIInChI=1S/C14H21BrN2O2S/c1-20(18,19)17-8-4-7-16-12-9-11(10-12)13-5-2-3-6-14(13)15/h2-3,5-6,11-12,16-17H,4,7-10H2,1H3
InChIKeyIPVXOOGUWVULSZ-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.22
Rot. Bonds7

About N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide

N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide (PubChem CID 106333342) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide
PubChem CID106333342
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNC1CC(c2ccccc2Br)C1
InChIInChI=1S/C14H21BrN2O2S/c1-20(18,19)17-8-4-7-16-12-9-11(10-12)13-5-2-3-6-14(13)15/h2-3,5-6,11-12,16-17H,4,7-10H2,1H3
InChIKeyIPVXOOGUWVULSZ-UHFFFAOYSA-N
XLogP2.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide (CID 106333342) is N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNC1CC(c2ccccc2Br)C1.
What is the InChIKey of N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide?
The InChIKey is IPVXOOGUWVULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-20(18,19)17-8-4-7-16-12-9-11(10-12)13-5-2-3-6-14(13)15/h2-3,5-6,11-12,16-17H,4,7-10H2,1H3.
What are the key properties of N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide?
N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(2-bromophenyl)cyclobutyl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 106333342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).