2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide

C17H28N2O3S2 — CID 60546381

IUPAC2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
SMILESCCCCSC(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C17H28N2O3S2/c1-6-7-12-23-14(4)17(20)18-15-8-10-16(11-9-15)24(21,22)19(5)13(2)3/h8-11,13-14H,6-7,12H2,1-5H3,(H,18,20)
InChIKeyKBKGFOVEDKKRKK-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.58
Rot. Bonds9

About 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide

2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide (PubChem CID 60546381) has the molecular formula C17H28N2O3S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
PubChem CID60546381
Molecular FormulaC17H28N2O3S2
Molecular Weight372.56 g/mol
Exact Mass372.15
IUPAC Name2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
SMILESCCCCSC(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1
InChIInChI=1S/C17H28N2O3S2/c1-6-7-12-23-14(4)17(20)18-15-8-10-16(11-9-15)24(21,22)19(5)13(2)3/h8-11,13-14H,6-7,12H2,1-5H3,(H,18,20)
InChIKeyKBKGFOVEDKKRKK-UHFFFAOYSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanyl-N-(4-ethylsulfonylphenyl)propanamide
CID 60546759
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
(2S)-2-(4-methylphenyl)sulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 9429388
(2S)-2-benzylsulfanyl-N-[4-(diethylsulfamoyl)phenyl]propanamide
CID 1007969
(2S)-2-amino-N-[4-(dimethylsulfamoyl)phenyl]hexanamide
CID 107143973
2-(4-methylphenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 9224098
(2E,4E)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]hexa-2,4-dienamide
CID 9219955
2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-N-phenylacetamide
CID 24616722
2-hydroxy-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]carbamoylamino]propanoic acid
CID 122074429
N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide
CID 43615777
2-butylsulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 134037901
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide (CID 60546381) is 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide is CCCCSC(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1.
What is the InChIKey of 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide?
The InChIKey is KBKGFOVEDKKRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S2/c1-6-7-12-23-14(4)17(20)18-15-8-10-16(11-9-15)24(21,22)19(5)13(2)3/h8-11,13-14H,6-7,12H2,1-5H3,(H,18,20).
What are the key properties of 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide?
2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide has a molecular weight of 372.56 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 60546381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).