N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide

C14H22BrNO2S — CID 113397929

IUPACN-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1cccc(CCCBr)c1
InChIInChI=1S/C14H22BrNO2S/c1-12(2)8-10-19(17,18)16-14-7-3-5-13(11-14)6-4-9-15/h3,5,7,11-12,16H,4,6,8-10H2,1-2H3
InChIKeyMSKBYTVSUZLRNH-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.80
Rot. Bonds8

About N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide

N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide (PubChem CID 113397929) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide
PubChem CID113397929
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1cccc(CCCBr)c1
InChIInChI=1S/C14H22BrNO2S/c1-12(2)8-10-19(17,18)16-14-7-3-5-13(11-14)6-4-9-15/h3,5,7,11-12,16H,4,6,8-10H2,1-2H3
InChIKeyMSKBYTVSUZLRNH-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide (CID 113397929) is N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1cccc(CCCBr)c1.
What is the InChIKey of N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide?
The InChIKey is MSKBYTVSUZLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-12(2)8-10-19(17,18)16-14-7-3-5-13(11-14)6-4-9-15/h3,5,7,11-12,16H,4,6,8-10H2,1-2H3.
What are the key properties of N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide?
N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide has a molecular weight of 348.31 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromopropyl)phenyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 113397929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).