1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C23H28N2O4S3 — CID 25037546

IUPAC1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C23H28N2O4S3/c1-3-19(2)24-31(26,27)22-11-13-23(14-12-22)32(28,29)25(18-21-10-7-17-30-21)16-15-20-8-5-4-6-9-20/h4-14,17,19,24H,3,15-16,18H2,1-2H3
InChIKeySCRYWUZLRUNOSH-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.26
Rot. Bonds11

About 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 25037546) has the molecular formula C23H28N2O4S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID25037546
Molecular FormulaC23H28N2O4S3
Molecular Weight492.69 g/mol
Exact Mass492.12
IUPAC Name1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C23H28N2O4S3/c1-3-19(2)24-31(26,27)22-11-13-23(14-12-22)32(28,29)25(18-21-10-7-17-30-21)16-15-20-8-5-4-6-9-20/h4-14,17,19,24H,3,15-16,18H2,1-2H3
InChIKeySCRYWUZLRUNOSH-UHFFFAOYSA-N
XLogP4.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1176330
2-oxo-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8799711
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521
2-cyano-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9302359
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]acetamide
CID 92517973
4-propyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084971
N-ethyl-4-(methylamino)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437377
N-methyl-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;hydrochloride
CID 3065791
N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 26530442
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-methylbutyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3980302

Frequently Asked Questions

What is the IUPAC name of 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 25037546) is 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)cc1.
What is the InChIKey of 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is SCRYWUZLRUNOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S3/c1-3-19(2)24-31(26,27)22-11-13-23(14-12-22)32(28,29)25(18-21-10-7-17-30-21)16-15-20-8-5-4-6-9-20/h4-14,17,19,24H,3,15-16,18H2,1-2H3.
What are the key properties of 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 492.69 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 25037546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).