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

C23H31N3O4S — CID 26639507

IUPAC(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-17(2)16-22(25-31(28,29)21-10-4-18(3)5-11-21)23(27)24-19-6-8-20(9-7-19)26-12-14-30-15-13-26/h4-11,17,22,25H,12-16H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyJUBGGYYCZWOXRA-QFIPXVFZSA-N
MW445.59 g/mol
LogP3.16
Rot. Bonds8

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

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide (PubChem CID 26639507) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide
PubChem CID26639507
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H31N3O4S/c1-17(2)16-22(25-31(28,29)21-10-4-18(3)5-11-21)23(27)24-19-6-8-20(9-7-19)26-12-14-30-15-13-26/h4-11,17,22,25H,12-16H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyJUBGGYYCZWOXRA-QFIPXVFZSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide?
The IUPAC name of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide (CID 26639507) is (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide?
The InChIKey is JUBGGYYCZWOXRA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-17(2)16-22(25-31(28,29)21-10-4-18(3)5-11-21)23(27)24-19-6-8-20(9-7-19)26-12-14-30-15-13-26/h4-11,17,22,25H,12-16H2,1-3H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide?
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide has a molecular weight of 445.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide is sourced from PubChem (CID 26639507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).