4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide

C17H22N2O4S2 — CID 110293809

IUPAC4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide
SMILESCc1ccccc1CS(=O)(=O)NCCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H22N2O4S2/c1-14-5-2-3-7-16(14)13-24(20,21)19-12-4-6-15-8-10-17(11-9-15)25(18,22)23/h2-3,5,7-11,19H,4,6,12-13H2,1H3,(H2,18,22,23)
InChIKeyJTPSDPOIDGVFHA-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.69
Rot. Bonds8

About 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide

4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide (PubChem CID 110293809) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide
PubChem CID110293809
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide
SMILESCc1ccccc1CS(=O)(=O)NCCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H22N2O4S2/c1-14-5-2-3-7-16(14)13-24(20,21)19-12-4-6-15-8-10-17(11-9-15)25(18,22)23/h2-3,5,7-11,19H,4,6,12-13H2,1H3,(H2,18,22,23)
InChIKeyJTPSDPOIDGVFHA-UHFFFAOYSA-N
XLogP1.69
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.69
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

4-[3-(ethylsulfonylamino)propyl]benzenesulfonamide
CID 54931498
4-[2-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719674
4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
CID 60906181
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-1-(2-methylphenyl)methanesulfonamide
CID 110314204
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
4-[3-(cyclopropylsulfonylamino)propyl]benzenesulfonamide
CID 64553058
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855
4-methoxy-2-methyl-N-[3-(4-sulfamoylphenyl)propyl]benzenesulfonamide
CID 110293800
N-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110716508
N-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)methanesulfonamide
CID 38005786
N-(3-imidazo[1,5-a]pyridin-3-ylpropyl)-1-(2-methylphenyl)methanesulfonamide
CID 110292199

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide?
The IUPAC name of 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide (CID 110293809) is 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide is Cc1ccccc1CS(=O)(=O)NCCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide?
The InChIKey is JTPSDPOIDGVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-14-5-2-3-7-16(14)13-24(20,21)19-12-4-6-15-8-10-17(11-9-15)25(18,22)23/h2-3,5,7-11,19H,4,6,12-13H2,1H3,(H2,18,22,23).
What are the key properties of 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide?
4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenyl)methylsulfonylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 110293809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).