2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide

C21H29N3O5S3 — CID 55982781

IUPAC2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H29N3O5S3/c1-16(17-10-12-19(13-11-17)32(28,29)24(2)3)22-21(25)20(14-15-30-4)23-31(26,27)18-8-6-5-7-9-18/h5-13,16,20,23H,14-15H2,1-4H3,(H,22,25)
InChIKeyFJKAHQSGOVLDTJ-UHFFFAOYSA-N
MW499.68 g/mol
LogP2.21
Rot. Bonds11

About 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide

2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide (PubChem CID 55982781) has the molecular formula C21H29N3O5S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide
PubChem CID55982781
Molecular FormulaC21H29N3O5S3
Molecular Weight499.68 g/mol
Exact Mass499.13
IUPAC Name2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H29N3O5S3/c1-16(17-10-12-19(13-11-17)32(28,29)24(2)3)22-21(25)20(14-15-30-4)23-31(26,27)18-8-6-5-7-9-18/h5-13,16,20,23H,14-15H2,1-4H3,(H,22,25)
InChIKeyFJKAHQSGOVLDTJ-UHFFFAOYSA-N
XLogP2.21
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 112762191
2-(benzenesulfonamido)-N-[1-(2-chlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55334688
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55893622
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide
CID 112789579
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28541376
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28541378

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide (CID 55982781) is 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)NC(C)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide?
The InChIKey is FJKAHQSGOVLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S3/c1-16(17-10-12-19(13-11-17)32(28,29)24(2)3)22-21(25)20(14-15-30-4)23-31(26,27)18-8-6-5-7-9-18/h5-13,16,20,23H,14-15H2,1-4H3,(H,22,25).
What are the key properties of 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide?
2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide has a molecular weight of 499.68 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55982781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).