2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide

C20H24BrN3O4S — CID 42069203

IUPAC2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3Br)cc2)C[C@H](C)O1
InChIInChI=1S/C20H24BrN3O4S/c1-14-12-24(13-15(2)28-14)29(26,27)17-9-7-16(8-10-17)23-20(25)11-22-19-6-4-3-5-18(19)21/h3-10,14-15,22H,11-13H2,1-2H3,(H,23,25)/t14-,15+
InChIKeyNHMIJEHHQJERQC-GASCZTMLSA-N
MW482.40 g/mol
LogP3.30
Rot. Bonds6

About 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide

2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide (PubChem CID 42069203) has the molecular formula C20H24BrN3O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
PubChem CID42069203
Molecular FormulaC20H24BrN3O4S
Molecular Weight482.40 g/mol
Exact Mass481.07
IUPAC Name2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3Br)cc2)C[C@H](C)O1
InChIInChI=1S/C20H24BrN3O4S/c1-14-12-24(13-15(2)28-14)29(26,27)17-9-7-16(8-10-17)23-20(25)11-22-19-6-4-3-5-18(19)21/h3-10,14-15,22H,11-13H2,1-2H3,(H,23,25)/t14-,15+
InChIKeyNHMIJEHHQJERQC-GASCZTMLSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromoanilino)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069205
2-(4-bromoanilino)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 43015942
3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
CID 26918163
2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]-1-phenylethanone
CID 110825143
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
CID 25346792
N-(2-bromophenyl)-2-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]acetamide
CID 60538677
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
methyl 2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]acetate
CID 129488504
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 112767043
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-thiophen-3-ylacetamide
CID 31302164

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?
The IUPAC name of 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide (CID 42069203) is 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide is C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)CNc3ccccc3Br)cc2)C[C@H](C)O1.
What is the InChIKey of 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?
The InChIKey is NHMIJEHHQJERQC-GASCZTMLSA-N. The full InChI is InChI=1S/C20H24BrN3O4S/c1-14-12-24(13-15(2)28-14)29(26,27)17-9-7-16(8-10-17)23-20(25)11-22-19-6-4-3-5-18(19)21/h3-10,14-15,22H,11-13H2,1-2H3,(H,23,25)/t14-,15+.
What are the key properties of 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide?
2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide has a molecular weight of 482.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 42069203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).