N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide

C13H18ClNO3S2 — CID 56827237

IUPACN-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide
SMILESCC(C)Sc1ccc(Cl)cc1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H18ClNO3S2/c1-9(2)19-12-5-4-10(14)8-11(12)15-13(16)6-7-20(3,17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyKGNUCJIKTDDOEE-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.21
Rot. Bonds6

About N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide

N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide (PubChem CID 56827237) has the molecular formula C13H18ClNO3S2 and a molecular weight of 335.88 g/mol. Its IUPAC name is N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide
PubChem CID56827237
Molecular FormulaC13H18ClNO3S2
Molecular Weight335.88 g/mol
Exact Mass335.04
IUPAC NameN-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide
SMILESCC(C)Sc1ccc(Cl)cc1NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H18ClNO3S2/c1-9(2)19-12-5-4-10(14)8-11(12)15-13(16)6-7-20(3,17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyKGNUCJIKTDDOEE-UHFFFAOYSA-N
XLogP3.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-propan-2-ylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
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N-(2-chlorophenyl)-3-methylsulfonylpropanamide
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3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079558
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079562
N-(5-chloro-2-propan-2-ylsulfanylphenyl)piperidine-4-carboxamide
CID 119319504
3-amino-N-(2-propan-2-ylsulfanylphenyl)propanamide
CID 119331778
N-(5-chloro-2-methylphenyl)-3-(dimethylsulfamoyl)propanamide
CID 110343380
N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide
CID 43615882
3-[butan-2-yl(methylsulfonyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 113137172
N-(2,5-dichlorophenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
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5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide (CID 56827237) is N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide is CC(C)Sc1ccc(Cl)cc1NC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide?
The InChIKey is KGNUCJIKTDDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S2/c1-9(2)19-12-5-4-10(14)8-11(12)15-13(16)6-7-20(3,17)18/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide?
N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide has a molecular weight of 335.88 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 56827237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).