5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide

C13H18BrNO3S — CID 115638749

IUPAC5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCCC1CC1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-7-6-11(14)9-13(12)19(16,17)15-8-2-3-10-4-5-10/h6-7,9-10,15H,2-5,8H2,1H3
InChIKeyBZQQDDDAMYXHPT-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.93
Rot. Bonds7

About 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide

5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide (PubChem CID 115638749) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
PubChem CID115638749
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCCC1CC1
InChIInChI=1S/C13H18BrNO3S/c1-18-12-7-6-11(14)9-13(12)19(16,17)15-8-2-3-10-4-5-10/h6-7,9-10,15H,2-5,8H2,1H3
InChIKeyBZQQDDDAMYXHPT-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 113239002
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
5-bromo-2-methoxy-N-(thian-4-ylmethyl)benzenesulfonamide
CID 115625397
5-bromo-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 2059491
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
2,4-dibromo-N-(3-cyclopentylpropyl)benzenesulfonamide
CID 106012519
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,5-dimethoxybenzenesulfonamide
CID 110603011
N-[3-(cyclopropylmethoxy)propyl]-2,5-dimethoxybenzenesulfonamide
CID 46633566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide (CID 115638749) is 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCCCC1CC1.
What is the InChIKey of 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide?
The InChIKey is BZQQDDDAMYXHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-12-7-6-11(14)9-13(12)19(16,17)15-8-2-3-10-4-5-10/h6-7,9-10,15H,2-5,8H2,1H3.
What are the key properties of 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide?
5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 115638749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).