2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide

C16H19BrN2O4S2 — CID 44601985

IUPAC2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C16H19BrN2O4S2/c1-13-7-9-14(10-8-13)24(20,21)18-11-4-12-19-25(22,23)16-6-3-2-5-15(16)17/h2-3,5-10,18-19H,4,11-12H2,1H3
InChIKeyINURIURSRHKVTK-UHFFFAOYSA-N
MW447.38 g/mol
LogP2.40
Rot. Bonds8

About 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide

2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide (PubChem CID 44601985) has the molecular formula C16H19BrN2O4S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
PubChem CID44601985
Molecular FormulaC16H19BrN2O4S2
Molecular Weight447.38 g/mol
Exact Mass446.00
IUPAC Name2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C16H19BrN2O4S2/c1-13-7-9-14(10-8-13)24(20,21)18-11-4-12-19-25(22,23)16-6-3-2-5-15(16)17/h2-3,5-10,18-19H,4,11-12H2,1H3
InChIKeyINURIURSRHKVTK-UHFFFAOYSA-N
XLogP2.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3731938
4-bromo-N-(3-phenylpropyl)benzenesulfonamide
CID 2165962
N,N'-1,2-Ethanediylbis(4-methylbenzenesulfonamide)
CID 95237
N,N'-1,2-propanediylbis(4-methylbenzenesulfonamide)
CID 2932603
2-bromo-N-phenethylbenzenesulfonamide
CID 3740348
Benzenesulfonamide, N,N'-1,6-hexanediylbis[4-methyl-
CID 283340
1-(2-Bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544538
(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine
CID 46209723
4-methyl-N-{3-[(phenylsulfonyl)amino]propyl}benzenesulfonamide
CID 2186087
N,N'-(Butane-1,4-diyl)bis(4-methylbenzenesulfonamide)
CID 519130
N'-(4-bromophenyl)sulfonyl-N,4-dimethylbenzenesulfonohydrazide
CID 13865983
N'-(4-bromophenyl)sulfonyl-N',4-dimethylbenzenesulfonohydrazide
CID 13866003

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide (CID 44601985) is 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide?
The InChIKey is INURIURSRHKVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4S2/c1-13-7-9-14(10-8-13)24(20,21)18-11-4-12-19-25(22,23)16-6-3-2-5-15(16)17/h2-3,5-10,18-19H,4,11-12H2,1H3.
What are the key properties of 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide?
2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide has a molecular weight of 447.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 44601985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).