3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide

C13H19BrN2O3S — CID 113146042

IUPAC3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide
SMILESCCCNC(=O)CCN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O3S/c1-3-8-15-13(17)7-9-16(20(2,18)19)12-6-4-5-11(14)10-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,17)
InChIKeyMYMGCHJVBLCNQZ-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.13
Rot. Bonds7

About 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide

3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide (PubChem CID 113146042) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide.

Molecular Properties

Compound Name3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide
PubChem CID113146042
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide
SMILESCCCNC(=O)CCN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O3S/c1-3-8-15-13(17)7-9-16(20(2,18)19)12-6-4-5-11(14)10-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,17)
InChIKeyMYMGCHJVBLCNQZ-UHFFFAOYSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-N-methylsulfonylanilino)-N-tert-butylpropanamide
CID 113146057
methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
CID 113071573
3-(4-ethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113142775
3-(4-fluoro-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143520
N-[2-(3-acetamido-N-methylsulfonylanilino)ethyl]butanamide
CID 113071066
2-[benzyl-[2-(3-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683806
3-bromo-N-[2-(N-methylsulfonylanilino)ethyl]benzamide
CID 113068437
4-(3-chloro-N-methylsulfonylanilino)-N-pentylbutanamide
CID 9173654
N-[2-(3-acetyl-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070961
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143958
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070417
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573080

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide?
The IUPAC name of 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide (CID 113146042) is 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide.
What is the SMILES notation for 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide?
The canonical SMILES for 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide is CCCNC(=O)CCN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide?
The InChIKey is MYMGCHJVBLCNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-3-8-15-13(17)7-9-16(20(2,18)19)12-6-4-5-11(14)10-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,17).
What are the key properties of 3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide?
3-(3-bromo-N-methylsulfonylanilino)-N-propylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 2.13, 7 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-propylpropanamide is sourced from PubChem (CID 113146042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).