1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide

C24H25FN2O4S2 — CID 1176404

IUPAC1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FN2O4S2/c25-21-8-6-20(7-9-21)18-27(17-16-19-4-2-1-3-5-19)33(30,31)24-14-12-23(13-15-24)32(28,29)26-22-10-11-22/h1-9,12-15,22,26H,10-11,16-18H2
InChIKeyCEGIOIKKEBNYRU-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.70
Rot. Bonds10

About 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide

1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide (PubChem CID 1176404) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
PubChem CID1176404
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FN2O4S2/c25-21-8-6-20(7-9-21)18-27(17-16-19-4-2-1-3-5-19)33(30,31)24-14-12-23(13-15-24)32(28,29)26-22-10-11-22/h1-9,12-15,22,26H,10-11,16-18H2
InChIKeyCEGIOIKKEBNYRU-UHFFFAOYSA-N
XLogP3.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-cyclopropyl-4-N,4-N-bis[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1176403
2-[[4-(cyclohexylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 3202155
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
4-N-cyclopropyl-1-N-(3-phenylpropyl)benzene-1,4-disulfonamide
CID 134060499
2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 3213086
N-(2-aminoethyl)-4-(cyclopropylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 120885122
N-benzyl-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 112788088
4-fluoro-N-[4-(propylamino)cyclohexyl]benzenesulfonamide
CID 43653616
4-N-[(2-chlorophenyl)methyl]-1-N-cyclopentyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 1176420
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
4-N-[(4-fluorophenyl)methyl]-1-N-methyl-4-N-pentylbenzene-1,4-disulfonamide
CID 25472305
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4181243

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide (CID 1176404) is 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide is O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
The InChIKey is CEGIOIKKEBNYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c25-21-8-6-20(7-9-21)18-27(17-16-19-4-2-1-3-5-19)33(30,31)24-14-12-23(13-15-24)32(28,29)26-22-10-11-22/h1-9,12-15,22,26H,10-11,16-18H2.
What are the key properties of 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide has a molecular weight of 488.61 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).