4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide

C22H29N3O3S — CID 100506301

IUPAC4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H29N3O3S/c1-18-7-5-8-21(17-18)25(29(2,27)28)16-6-9-22(26)23-19-10-12-20(13-11-19)24-14-3-4-15-24/h5,7-8,10-13,17H,3-4,6,9,14-16H2,1-2H3,(H,23,26)
InChIKeyHNGMWJVRLKCXAZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.78
Rot. Bonds8

About 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide

4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide (PubChem CID 100506301) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
PubChem CID100506301
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H29N3O3S/c1-18-7-5-8-21(17-18)25(29(2,27)28)16-6-9-22(26)23-19-10-12-20(13-11-19)24-14-3-4-15-24/h5,7-8,10-13,17H,3-4,6,9,14-16H2,1-2H3,(H,23,26)
InChIKeyHNGMWJVRLKCXAZ-UHFFFAOYSA-N
XLogP3.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100503654
3-(3-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113141799
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
N-(3-methylphenyl)-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156289
4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100524022
4-(3-chloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 53285167
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide (CID 100506301) is 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide.
What is the SMILES notation for 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The canonical SMILES for 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide is Cc1cccc(N(CCCC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
The InChIKey is HNGMWJVRLKCXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-7-5-8-21(17-18)25(29(2,27)28)16-6-9-22(26)23-19-10-12-20(13-11-19)24-14-3-4-15-24/h5,7-8,10-13,17H,3-4,6,9,14-16H2,1-2H3,(H,23,26).
What are the key properties of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide?
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide has a molecular weight of 415.56 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide is sourced from PubChem (CID 100506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).