N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide

C21H21NO5S3 — CID 132509355

IUPACN-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide
SMILESCCOc1ccc(SCN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO5S3/c1-2-27-18-13-15-19(16-14-18)28-17-22(29(23,24)20-9-5-3-6-10-20)30(25,26)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3
InChIKeyUGWMRNUXIAKPSP-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.21
Rot. Bonds9

About N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide (PubChem CID 132509355) has the molecular formula C21H21NO5S3 and a molecular weight of 463.60 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide
PubChem CID132509355
Molecular FormulaC21H21NO5S3
Molecular Weight463.60 g/mol
Exact Mass463.06
IUPAC NameN-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide
SMILESCCOc1ccc(SCN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO5S3/c1-2-27-18-13-15-19(16-14-18)28-17-22(29(23,24)20-9-5-3-6-10-20)30(25,26)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3
InChIKeyUGWMRNUXIAKPSP-UHFFFAOYSA-N
XLogP4.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-N-[(4-methylphenyl)sulfanylmethyl]benzenesulfonamide
CID 132509348
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
4-ethoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 87032847
N'-(4-ethoxyphenyl)sulfonyl-2-phenylsulfanylacetohydrazide
CID 7478638
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30203542
2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 798122
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
N-benzyl-4-ethoxy-N-prop-2-enylbenzenesulfonamide
CID 112788087
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344954
4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 19210466

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide (CID 132509355) is N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide is CCOc1ccc(SCN(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide?
The InChIKey is UGWMRNUXIAKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S3/c1-2-27-18-13-15-19(16-14-18)28-17-22(29(23,24)20-9-5-3-6-10-20)30(25,26)21-11-7-4-8-12-21/h3-16H,2,17H2,1H3.
What are the key properties of N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 132509355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).