(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide

C24H33N3O3S — CID 42154746

IUPAC(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCCC3)cc2C)cc1
InChIInChI=1S/C24H33N3O3S/c1-17(2)15-23(26-31(29,30)21-10-7-18(3)8-11-21)24(28)25-22-12-9-20(16-19(22)4)27-13-5-6-14-27/h7-12,16-17,23,26H,5-6,13-15H2,1-4H3,(H,25,28)/t23-/m0/s1
InChIKeyDEYANMWXTJJDOT-QHCPKHFHSA-N
MW443.61 g/mol
LogP4.24
Rot. Bonds8

About (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide (PubChem CID 42154746) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
PubChem CID42154746
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCCC3)cc2C)cc1
InChIInChI=1S/C24H33N3O3S/c1-17(2)15-23(26-31(29,30)21-10-7-18(3)8-11-21)24(28)25-22-12-9-20(16-19(22)4)27-13-5-6-14-27/h7-12,16-17,23,26H,5-6,13-15H2,1-4H3,(H,25,28)/t23-/m0/s1
InChIKeyDEYANMWXTJJDOT-QHCPKHFHSA-N
XLogP4.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.24
H-Bond Donors ≤ 52
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

(2R)-N-(2,4-difluorophenyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 7973013
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 26592832
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pentanamide
CID 56557800
2-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 78775437
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 55561341
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 25395998
(2S)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
CID 55943069
methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
(2R)-2-(carbamoylamino)-3-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)butanamide
CID 8007386

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide?
The IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide (CID 42154746) is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCCC3)cc2C)cc1.
What is the InChIKey of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide?
The InChIKey is DEYANMWXTJJDOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-17(2)15-23(26-31(29,30)21-10-7-18(3)8-11-21)24(28)25-22-12-9-20(16-19(22)4)27-13-5-6-14-27/h7-12,16-17,23,26H,5-6,13-15H2,1-4H3,(H,25,28)/t23-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide?
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide has a molecular weight of 443.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide is sourced from PubChem (CID 42154746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).