N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C21H26BrN3O4S2 — CID 25161963

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C21H26BrN3O4S2/c1-15-8-10-16(11-9-15)31(28,29)24-19(12-13-30-3)21(27)25(2)14-20(26)23-18-7-5-4-6-17(18)22/h4-11,19,24H,12-14H2,1-3H3,(H,23,26)
InChIKeyTTXXGAGIGDNZDT-UHFFFAOYSA-N
MW528.49 g/mol
LogP3.25
Rot. Bonds10

About N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 25161963) has the molecular formula C21H26BrN3O4S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID25161963
Molecular FormulaC21H26BrN3O4S2
Molecular Weight528.49 g/mol
Exact Mass527.05
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C21H26BrN3O4S2/c1-15-8-10-16(11-9-15)31(28,29)24-19(12-13-30-3)21(27)25(2)14-20(26)23-18-7-5-4-6-17(18)22/h4-11,19,24H,12-14H2,1-3H3,(H,23,26)
InChIKeyTTXXGAGIGDNZDT-UHFFFAOYSA-N
XLogP3.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 25161963) is N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N(C)CC(=O)Nc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is TTXXGAGIGDNZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4S2/c1-15-8-10-16(11-9-15)31(28,29)24-19(12-13-30-3)21(27)25(2)14-20(26)23-18-7-5-4-6-17(18)22/h4-11,19,24H,12-14H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 528.49 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 25161963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).