N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide

C14H21NO4S2 — CID 47052138

IUPACN-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCCCCS(=O)(=O)NC(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C14H21NO4S2/c1-4-5-10-21(17,18)15-14(16)11(2)20-13-8-6-12(19-3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyZMCDYBLBZJVFIN-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.42
Rot. Bonds8

About N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide

N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 47052138) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID47052138
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCCCCS(=O)(=O)NC(=O)C(C)Sc1ccc(OC)cc1
InChIInChI=1S/C14H21NO4S2/c1-4-5-10-21(17,18)15-14(16)11(2)20-13-8-6-12(19-3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyZMCDYBLBZJVFIN-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94190179
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2R)-2-phenylsulfanyl-N-[3-[[(2R)-2-phenylsulfanylpropanoyl]sulfamoyl]propyl]propanamide
CID 95354875
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
(2S)-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28632770
2-(4-methoxyphenyl)sulfanylpentan-3-one
CID 60973114
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
(2S)-N-(2,6-diethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28631658
(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 119368545

Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide (CID 47052138) is N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide is CCCCS(=O)(=O)NC(=O)C(C)Sc1ccc(OC)cc1.
What is the InChIKey of N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is ZMCDYBLBZJVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-4-5-10-21(17,18)15-14(16)11(2)20-13-8-6-12(19-3)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,15,16).
What are the key properties of N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide?
N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 331.46 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfonyl-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 47052138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).