N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide

C13H21BrN2O3S — CID 106076653

IUPACN-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H21BrN2O3S/c1-4-7-15-9-10(2)20(17,18)16-11-5-6-12(14)13(8-11)19-3/h5-6,8,10,15-16H,4,7,9H2,1-3H3
InChIKeyWSOJCPKZRDNRFI-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.59
Rot. Bonds8

About N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide

N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide (PubChem CID 106076653) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide
PubChem CID106076653
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC NameN-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H21BrN2O3S/c1-4-7-15-9-10(2)20(17,18)16-11-5-6-12(14)13(8-11)19-3/h5-6,8,10,15-16H,4,7,9H2,1-3H3
InChIKeyWSOJCPKZRDNRFI-UHFFFAOYSA-N
XLogP2.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.59
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-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
N-(2,5-dimethoxyphenyl)-1-(propylamino)propane-2-sulfonamide
CID 106058883
N-(4-ethylphenyl)-1-(propylamino)propane-2-sulfonamide
CID 107278431
N-(4-bromo-3-methoxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 82861104
N-(5-bromo-2-chlorophenyl)-1-(propylamino)propane-2-sulfonamide
CID 106056724
N-(4-methoxy-3-methylphenyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106053288
N-(6-bromonaphthalen-2-yl)-1-(ethylamino)propane-2-sulfonamide
CID 106073055
N-(4-fluoro-3-methoxyphenyl)-1-hydroxypropane-2-sulfonamide
CID 114135666
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
4-bromo-N-heptan-4-yl-3-methoxyaniline
CID 82858432
5-amino-N-(4-bromo-3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 82859179
N-(4-bromo-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369936

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide (CID 106076653) is N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)Nc1ccc(Br)c(OC)c1.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide?
The InChIKey is WSOJCPKZRDNRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-4-7-15-9-10(2)20(17,18)16-11-5-6-12(14)13(8-11)19-3/h5-6,8,10,15-16H,4,7,9H2,1-3H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide?
N-(4-bromo-3-methoxyphenyl)-1-(propylamino)propane-2-sulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.59, 8 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)-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 106076653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).