3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide

C16H17BrN2O3S — CID 38893058

IUPAC3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrN2O3S/c1-12-7-8-15(14(17)11-12)23(21,22)19(10-9-16(18)20)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20)
InChIKeyRRZGXONVNMNKAQ-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.83
Rot. Bonds6

About 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide

3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide (PubChem CID 38893058) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide.

Molecular Properties

Compound Name3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide
PubChem CID38893058
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Name3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrN2O3S/c1-12-7-8-15(14(17)11-12)23(21,22)19(10-9-16(18)20)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20)
InChIKeyRRZGXONVNMNKAQ-UHFFFAOYSA-N
XLogP2.83
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
CID 113232443
3-(N-(4-tert-butylphenyl)sulfonylanilino)propanamide
CID 38893159
3-(N-(3,5-difluorophenyl)sulfonylanilino)propanamide
CID 38893186
2-fluoro-N-(2-hydroxyethyl)-4-methyl-N-phenylbenzenesulfonamide
CID 111104648
3-(N-[(E)-2-(4-methylphenyl)ethenyl]sulfonylanilino)propanamide
CID 47062841
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
2-bromo-N-(2-hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 60962319
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102
2-bromo-N-ethyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 54878608
N-(2-bromo-4-methylphenyl)-2-(N-(2-fluorophenyl)sulfonylanilino)acetamide
CID 25487605
N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895
3-(N-(2,5-dimethylfuran-3-yl)sulfonyl-4-fluoroanilino)propanamide
CID 75445266

Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide?
The IUPAC name of 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide (CID 38893058) is 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide.
What is the SMILES notation for 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide?
The canonical SMILES for 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide is Cc1ccc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide?
The InChIKey is RRZGXONVNMNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-12-7-8-15(14(17)11-12)23(21,22)19(10-9-16(18)20)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H2,18,20).
What are the key properties of 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide?
3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide has a molecular weight of 397.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide is sourced from PubChem (CID 38893058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).