1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide

C25H29FN2O4S2 — CID 1176330

IUPAC1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2F)cc1
InChIInChI=1S/C25H29FN2O4S2/c1-3-20(2)27-33(29,30)23-13-15-24(16-14-23)34(31,32)28(18-17-21-9-5-4-6-10-21)19-22-11-7-8-12-25(22)26/h4-16,20,27H,3,17-19H2,1-2H3/t20-/m1/s1
InChIKeyQQIIQPNYMXSBBJ-HXUWFJFHSA-N
MW504.65 g/mol
LogP4.34
Rot. Bonds11

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

1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide (PubChem CID 1176330) has the molecular formula C25H29FN2O4S2 and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
PubChem CID1176330
Molecular FormulaC25H29FN2O4S2
Molecular Weight504.65 g/mol
Exact Mass504.16
IUPAC Name1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2F)cc1
InChIInChI=1S/C25H29FN2O4S2/c1-3-20(2)27-33(29,30)23-13-15-24(16-14-23)34(31,32)28(18-17-21-9-5-4-6-10-21)19-22-11-7-8-12-25(22)26/h4-16,20,27H,3,17-19H2,1-2H3/t20-/m1/s1
InChIKeyQQIIQPNYMXSBBJ-HXUWFJFHSA-N
XLogP4.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide with MolForge

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Related Compounds

1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 25037546
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 100790660
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]acetamide
CID 92517973
4-ethyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 7765610
4-ethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3870865
4-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 16643225
N-[(2-fluorophenyl)methyl]-4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-N-methylbenzamide
CID 9372844
1-N-cyclopropyl-4-N-[(4-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1176404
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-phenylpropanamide
CID 2947595
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-phenylpropanamide
CID 1304672
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125094557
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125112691

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide (CID 1176330) is 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide is CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2F)cc1.
What is the InChIKey of 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
The InChIKey is QQIIQPNYMXSBBJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29FN2O4S2/c1-3-20(2)27-33(29,30)23-13-15-24(16-14-23)34(31,32)28(18-17-21-9-5-4-6-10-21)19-22-11-7-8-12-25(22)26/h4-16,20,27H,3,17-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide?
1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide has a molecular weight of 504.65 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-butan-2-yl]-4-N-[(2-fluorophenyl)methyl]-4-N-(2-phenylethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).