3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide

C14H21BrN2O3S — CID 113146057

IUPAC3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C14H21BrN2O3S/c1-14(2,3)16-13(18)8-9-17(21(4,19)20)12-7-5-6-11(15)10-12/h5-7,10H,8-9H2,1-4H3,(H,16,18)
InChIKeyILBGODNFVGTLNL-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.52
Rot. Bonds5

About 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide

3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide (PubChem CID 113146057) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide
PubChem CID113146057
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C14H21BrN2O3S/c1-14(2,3)16-13(18)8-9-17(21(4,19)20)12-7-5-6-11(15)10-12/h5-7,10H,8-9H2,1-4H3,(H,16,18)
InChIKeyILBGODNFVGTLNL-UHFFFAOYSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide
CID 113146042
N-tert-butyl-3-(4-chloro-N-methylsulfonylanilino)propanamide
CID 113143904
methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
CID 113071573
N-tert-butyl-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141646
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897
N-tert-butyl-3-(2-ethyl-N-methylsulfonylanilino)propanamide
CID 113142715
N-tert-butyl-3-(2-chloro-N-methylsulfonylanilino)propanamide
CID 113143702
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
N-tert-butyl-3-(2-methoxy-N-methylsulfonylanilino)propanamide
CID 113144500
N-tert-butyl-3-(2,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142055
2-(3-acetyl-N-methylsulfonylanilino)-N-tert-butylacetamide
CID 3538765
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide?
The IUPAC name of 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide (CID 113146057) is 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide.
What is the SMILES notation for 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide?
The canonical SMILES for 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide?
The InChIKey is ILBGODNFVGTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-14(2,3)16-13(18)8-9-17(21(4,19)20)12-7-5-6-11(15)10-12/h5-7,10H,8-9H2,1-4H3,(H,16,18).
What are the key properties of 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide?
3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide has a molecular weight of 377.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide is sourced from PubChem (CID 113146057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).