4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide

C11H17BrN2O2S — CID 106018731

IUPAC4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
SMILESNCCCCS(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C11H17BrN2O2S/c12-11-5-3-4-10(8-11)9-14-17(15,16)7-2-1-6-13/h3-5,8,14H,1-2,6-7,9,13H2
InChIKeyMYTVFPFUTQUYQB-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.61
Rot. Bonds7

About 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide

4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide (PubChem CID 106018731) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
PubChem CID106018731
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
SMILESNCCCCS(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C11H17BrN2O2S/c12-11-5-3-4-10(8-11)9-14-17(15,16)7-2-1-6-13/h3-5,8,14H,1-2,6-7,9,13H2
InChIKeyMYTVFPFUTQUYQB-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.61
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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Related Compounds

2-amino-N-[(3-bromophenyl)methyl]ethanesulfonamide
CID 61410493
N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516
3-amino-N-[(3-methoxyphenyl)methyl]propane-1-sulfonamide
CID 54911342
N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide
CID 71979894
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 75387120
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604294
4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide
CID 62313210
4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide
CID 54952252
4-amino-N-[(2-ethylphenyl)methyl]butane-1-sulfonamide
CID 64682841
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
CID 116815181
N-[(3-bromophenyl)methylsulfamoyl]aniline
CID 166696368

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide (CID 106018731) is 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide is NCCCCS(=O)(=O)NCc1cccc(Br)c1.
What is the InChIKey of 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide?
The InChIKey is MYTVFPFUTQUYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c12-11-5-3-4-10(8-11)9-14-17(15,16)7-2-1-6-13/h3-5,8,14H,1-2,6-7,9,13H2.
What are the key properties of 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide?
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide has a molecular weight of 321.24 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 106018731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).