2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H27N3O5S2 — CID 1007877

IUPAC2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H27N3O5S2/c1-16-6-9-19(14-17(16)2)24(30(3,26)27)15-21(25)22-18-7-10-20(11-8-18)31(28,29)23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,22,25)
InChIKeyKZWKNQFZYLHPHE-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.49
Rot. Bonds7

About 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 1007877) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID1007877
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H27N3O5S2/c1-16-6-9-19(14-17(16)2)24(30(3,26)27)15-21(25)22-18-7-10-20(11-8-18)31(28,29)23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,22,25)
InChIKeyKZWKNQFZYLHPHE-UHFFFAOYSA-N
XLogP2.49
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 21372809
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126268305
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845
N-(4-acetylphenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 113153931
N-(4-tert-butylphenyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 113153927
2-(2-chloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17312955
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 2238738
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2234510
2-(2-methoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1163326
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51342756
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 1007877) is 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KZWKNQFZYLHPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-16-6-9-19(14-17(16)2)24(30(3,26)27)15-21(25)22-18-7-10-20(11-8-18)31(28,29)23-12-4-5-13-23/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,22,25).
What are the key properties of 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 465.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 1007877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).