N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide

C18H30N2O3S — CID 113143293

IUPACN-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide
SMILESCCCCNC(=O)CCN(c1ccccc1C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C18H30N2O3S/c1-6-7-13-19-17(21)12-14-20(24(5,22)23)16-11-9-8-10-15(16)18(2,3)4/h8-11H,6-7,12-14H2,1-5H3,(H,19,21)
InChIKeyZJWYEQUASNVSRD-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.06
Rot. Bonds8

About N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide

N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide (PubChem CID 113143293) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide
PubChem CID113143293
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC NameN-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide
SMILESCCCCNC(=O)CCN(c1ccccc1C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C18H30N2O3S/c1-6-7-13-19-17(21)12-14-20(24(5,22)23)16-11-9-8-10-15(16)18(2,3)4/h8-11H,6-7,12-14H2,1-5H3,(H,19,21)
InChIKeyZJWYEQUASNVSRD-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(2-ethoxy-N-methylsulfonylanilino)propanamide
CID 113144781
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-2,2-dimethylpropanamide
CID 113069583
N-butyl-2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]acetamide
CID 113155453
N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide
CID 113146327
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
N-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]cyclopropanecarboxamide
CID 113069578
1-[2-(2-tert-butyl-N-methylsulfonylanilino)ethyl]-3-phenylurea
CID 113069597
N-(2-tert-butylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113143308
N-butyl-2-(2-tert-butyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113154582
3-(2,6-dichloro-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113146595
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113142058
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 27255894

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide (CID 113143293) is N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide is CCCCNC(=O)CCN(c1ccccc1C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide?
The InChIKey is ZJWYEQUASNVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-6-7-13-19-17(21)12-14-20(24(5,22)23)16-11-9-8-10-15(16)18(2,3)4/h8-11H,6-7,12-14H2,1-5H3,(H,19,21).
What are the key properties of N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide?
N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide has a molecular weight of 354.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 113143293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).