N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide

C20H28N2O3S — CID 42534788

IUPACN-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide
SMILESCCCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1C(C)C
InChIInChI=1S/C20H28N2O3S/c1-7-8-18(23)21-20-19(15(5)16(6)22(20)13(2)3)26(24,25)17-11-9-14(4)10-12-17/h9-13H,7-8H2,1-6H3,(H,21,23)
InChIKeyPQRZBBNGIUOVBU-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.57
Rot. Bonds6

About N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide

N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide (PubChem CID 42534788) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide
PubChem CID42534788
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide
SMILESCCCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1C(C)C
InChIInChI=1S/C20H28N2O3S/c1-7-8-18(23)21-20-19(15(5)16(6)22(20)13(2)3)26(24,25)17-11-9-14(4)10-12-17/h9-13H,7-8H2,1-6H3,(H,21,23)
InChIKeyPQRZBBNGIUOVBU-UHFFFAOYSA-N
XLogP4.57
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-propylpyrrol-2-yl]butanamide
CID 42534864
N-[1-(2-methoxyethyl)-3-(4-methoxyphenyl)sulfonyl-4,5-dimethylpyrrol-2-yl]butanamide
CID 42582064
N-[1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)sulfonyl-4,5-dimethylpyrrol-2-yl]butanamide
CID 42534615
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 4581682
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-(2-methylpropyl)pyrrol-2-yl]-2-methylpropanamide
CID 42570874
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
9-methyl-10-(4-methylphenyl)sulfonylanthracene
CID 163541913
(4-methylphenyl) N-butanoylsulfamate
CID 12045636
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]butanamide
CID 51566560
N-(4-methylphenyl)pentanamide
CID 3662375
N-[4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837141

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide?
The IUPAC name of N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide (CID 42534788) is N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide.
What is the SMILES notation for N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide?
The canonical SMILES for N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide is CCCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c(C)c(C)n1C(C)C.
What is the InChIKey of N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide?
The InChIKey is PQRZBBNGIUOVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-7-8-18(23)21-20-19(15(5)16(6)22(20)13(2)3)26(24,25)17-11-9-14(4)10-12-17/h9-13H,7-8H2,1-6H3,(H,21,23).
What are the key properties of N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide?
N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide has a molecular weight of 376.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-propan-2-ylpyrrol-2-yl]butanamide is sourced from PubChem (CID 42534788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).