4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide

C22H30N2O4S — CID 55431403

IUPAC4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCOc2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-17(2)16-21(24-29(26,27)20-12-10-18(3)11-13-20)22(25)23-14-7-15-28-19-8-5-4-6-9-19/h4-6,8-13,17,21,24H,7,14-16H2,1-3H3,(H,23,25)
InChIKeyKAVQDCVUAIZMHD-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.27
Rot. Bonds11

About 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide

4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide (PubChem CID 55431403) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide.

Molecular Properties

Compound Name4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
PubChem CID55431403
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCOc2ccccc2)cc1
InChIInChI=1S/C22H30N2O4S/c1-17(2)16-21(24-29(26,27)20-12-10-18(3)11-13-20)22(25)23-14-7-15-28-19-8-5-4-6-9-19/h4-6,8-13,17,21,24H,7,14-16H2,1-3H3,(H,23,25)
InChIKeyKAVQDCVUAIZMHD-UHFFFAOYSA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
N-(3-cyclohexyloxypropyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 46613224
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(2-phenylpropyl)pentanamide
CID 43010794
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
4-methyl-N-[4-methyl-1-oxo-1-[2-[5-(phenoxymethyl)furan-2-carbonyl]hydrazinyl]pentan-2-yl]benzenesulfonamide
CID 42999187
N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 43002336
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 30167382
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide?
The IUPAC name of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide (CID 55431403) is 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide.
What is the SMILES notation for 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide?
The canonical SMILES for 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCCCOc2ccccc2)cc1.
What is the InChIKey of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide?
The InChIKey is KAVQDCVUAIZMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-17(2)16-21(24-29(26,27)20-12-10-18(3)11-13-20)22(25)23-14-7-15-28-19-8-5-4-6-9-19/h4-6,8-13,17,21,24H,7,14-16H2,1-3H3,(H,23,25).
What are the key properties of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide?
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide has a molecular weight of 418.56 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-phenoxypropyl)pentanamide is sourced from PubChem (CID 55431403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).