N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide

C15H18N2O6S3 — CID 166199176

IUPACN-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H18N2O6S3/c1-24(18,19)13-7-9-15(10-8-13)26(22,23)17-12-11-16-25(20,21)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyVXAIYQJACFSEMN-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.35
Rot. Bonds8

About N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide

N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 166199176) has the molecular formula C15H18N2O6S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID166199176
Molecular FormulaC15H18N2O6S3
Molecular Weight418.52 g/mol
Exact Mass418.03
IUPAC NameN-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H18N2O6S3/c1-24(18,19)13-7-9-15(10-8-13)26(22,23)17-12-11-16-25(20,21)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyVXAIYQJACFSEMN-UHFFFAOYSA-N
XLogP0.35
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(benzenesulfonamido)ethylamino]ethyl]benzenesulfonamide
CID 58729757
N-(2-methylsulfonylethyl)benzenesulfonamide
CID 63090699
N-[2-[(4-methylsulfonylphenyl)sulfonylamino]ethyl]acetamide
CID 110759438
N-(2-iodoethyl)benzenesulfonamide
CID 68718657
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
N-tridecylbenzenesulfonamide
CID 3514704
N-[2-(2-methylbutan-2-ylamino)ethyl]benzenesulfonamide
CID 47364182
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
N-[2-(ethylamino)ethyl]-4-phenylbenzenesulfonamide
CID 119973884
N-[3-[3-(benzenesulfonamido)propyl-methylamino]propyl]benzenesulfonamide
CID 58729767
N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 113065032
N-[(2S)-2-benzyl-3-methylbutyl]-4-methylsulfonylbenzenesulfonamide
CID 124728851

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide (CID 166199176) is N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is VXAIYQJACFSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S3/c1-24(18,19)13-7-9-15(10-8-13)26(22,23)17-12-11-16-25(20,21)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 166199176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).