(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide

C23H29N3O4S — CID 99950338

IUPAC(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H29N3O4S/c1-5-21(26(31(4,29)30)20-11-8-16(2)17(3)15-20)23(28)24-18-9-12-19(13-10-18)25-14-6-7-22(25)27/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,28)/t21-/m0/s1
InChIKeyLVUSPPWJONUUJD-NRFANRHFSA-N
MW443.57 g/mol
LogP3.61
Rot. Bonds7

About (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide (PubChem CID 99950338) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
PubChem CID99950338
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H29N3O4S/c1-5-21(26(31(4,29)30)20-11-8-16(2)17(3)15-20)23(28)24-18-9-12-19(13-10-18)25-14-6-7-22(25)27/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,28)/t21-/m0/s1
InChIKeyLVUSPPWJONUUJD-NRFANRHFSA-N
XLogP3.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900
2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 43876440
2-(3-chloro-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 46763572
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132674566
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100543527
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100504865
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]butanamide
CID 94016033
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100521477
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 132663526
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide (CID 99950338) is (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide is CC[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide?
The InChIKey is LVUSPPWJONUUJD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-21(26(31(4,29)30)20-11-8-16(2)17(3)15-20)23(28)24-18-9-12-19(13-10-18)25-14-6-7-22(25)27/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide?
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide has a molecular weight of 443.57 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide is sourced from PubChem (CID 99950338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).