N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide

C14H23BrN2O3S — CID 106076643

IUPACN-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C14H23BrN2O3S/c1-3-8-16-9-4-5-10-21(18,19)17-12-6-7-13(15)14(11-12)20-2/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeyBMNKQTYLTJDWPD-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.98
Rot. Bonds10

About N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide

N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106076643) has the molecular formula C14H23BrN2O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106076643
Molecular FormulaC14H23BrN2O3S
Molecular Weight379.32 g/mol
Exact Mass378.06
IUPAC NameN-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C14H23BrN2O3S/c1-3-8-16-9-4-5-10-21(18,19)17-12-6-7-13(15)14(11-12)20-2/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeyBMNKQTYLTJDWPD-UHFFFAOYSA-N
XLogP2.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
N-(4-methoxy-3-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106053295
N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide
CID 106076653
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-(2-methoxy-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059710
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110
N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106067072
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(4-ethylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107236784
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
N-(4-chloro-3-methoxyphenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106087751
4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
CID 116814830

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide (CID 106076643) is N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1ccc(Br)c(OC)c1.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is BMNKQTYLTJDWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O3S/c1-3-8-16-9-4-5-10-21(18,19)17-12-6-7-13(15)14(11-12)20-2/h6-7,11,16-17H,3-5,8-10H2,1-2H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide?
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 379.32 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106076643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).