2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide

C18H28N2O4S — CID 87710884

IUPAC2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)c1cccc(C)c1
InChIInChI=1S/C18H28N2O4S/c1-4-7-15(8-5-2)25(23,24)12-18(20,17(19)22)16(21)14-10-6-9-13(3)11-14/h6,9-11,15H,4-5,7-8,12,20H2,1-3H3,(H2,19,22)
InChIKeyTWUXHTKOMFQXMP-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.74
Rot. Bonds10

About 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide

2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide (PubChem CID 87710884) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide
PubChem CID87710884
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)c1cccc(C)c1
InChIInChI=1S/C18H28N2O4S/c1-4-7-15(8-5-2)25(23,24)12-18(20,17(19)22)16(21)14-10-6-9-13(3)11-14/h6,9-11,15H,4-5,7-8,12,20H2,1-3H3,(H2,19,22)
InChIKeyTWUXHTKOMFQXMP-UHFFFAOYSA-N
XLogP1.74
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-hydroxyphenyl)-3-oxopropanamide
CID 87710793
(2S)-2-amino-3-(3-fluorophenyl)-2-(heptan-4-ylsulfonylmethyl)-3-oxopropanamide;hydrochloride
CID 87711109
(2R)-2-amino-2-(4-deuterioheptan-4-ylsulfonylmethyl)-3-(3-ethylphenyl)-3-oxopropanamide
CID 91327325
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-oxo-5-phenylpentanamide
CID 87710902
2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide
CID 87710521
2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride
CID 87710810
3-methylbenzamide;2-methylpropane
CID 160767336
2,2-difluoro-3-methyl-1-(3-methylphenyl)butan-1-one
CID 142960653
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
3-methylbenzoic acid
CID 7418
1-(3-methylphenyl)butan-1-one
CID 4304992
ethyl (Z)-4-methyl-3-(3-methylphenyl)pent-2-enoate
CID 165351070

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide?
The IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide (CID 87710884) is 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide is CCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)c1cccc(C)c1.
What is the InChIKey of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide?
The InChIKey is TWUXHTKOMFQXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-4-7-15(8-5-2)25(23,24)12-18(20,17(19)22)16(21)14-10-6-9-13(3)11-14/h6,9-11,15H,4-5,7-8,12,20H2,1-3H3,(H2,19,22).
What are the key properties of 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide?
2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide has a molecular weight of 368.50 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(heptan-4-ylsulfonylmethyl)-3-(3-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 87710884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).