2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C24H33N3O3S — CID 46767085

IUPAC2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O3S/c1-19(2)22-10-12-23(13-11-22)27(31(3,29)30)18-24(28)25-16-20-6-8-21(9-7-20)17-26-14-4-5-15-26/h6-13,19H,4-5,14-18H2,1-3H3,(H,25,28)
InChIKeyBYMWNEHRKWPZIB-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.49
Rot. Bonds9

About 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767085) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767085
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O3S/c1-19(2)22-10-12-23(13-11-22)27(31(3,29)30)18-24(28)25-16-20-6-8-21(9-7-20)17-26-14-4-5-15-26/h6-13,19H,4-5,14-18H2,1-3H3,(H,25,28)
InChIKeyBYMWNEHRKWPZIB-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767680
2-(2-chloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767585
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767651
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767097
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 1135728
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 30272473
N-benzyl-2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113156273
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30200185
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 30219413
2-(4-bromo-N-methylsulfonylanilino)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 30220004

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767085) is 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is CC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is BYMWNEHRKWPZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-19(2)22-10-12-23(13-11-22)27(31(3,29)30)18-24(28)25-16-20-6-8-21(9-7-20)17-26-14-4-5-15-26/h6-13,19H,4-5,14-18H2,1-3H3,(H,25,28).
What are the key properties of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 443.61 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).