2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C20H22BrN3O4S — CID 1255935

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O4S/c1-23(29(27,28)16-10-8-15(21)9-11-16)14-19(25)22-18-7-3-2-6-17(18)20(26)24-12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,25)
InChIKeyQEHJWKDNCOXHCA-UHFFFAOYSA-N
MW480.38 g/mol
LogP2.94
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 1255935) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID1255935
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O4S/c1-23(29(27,28)16-10-8-15(21)9-11-16)14-19(25)22-18-7-3-2-6-17(18)20(26)24-12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,25)
InChIKeyQEHJWKDNCOXHCA-UHFFFAOYSA-N
XLogP2.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508113
N-(butan-2-yl)-2-{[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetyl]amino}benzamide
CID 3154685
3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzamide
CID 3242730
5-(N,N-Dimethylsulfamoyl)-N-phenyl-2-(pyrrolidin-1-yl)benzamide
CID 17453519
N-(4-bromophenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108581
N-[2-(Pyrrolidine-1-carbonyl)-phenyl]-2-(toluene-4-sulfonylamino)-propionamide
CID 656014
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-methyl-N~1~-[2-(1-pyrrolidinylcarbonyl)phenyl]glycinamide
CID 1300212
N-(3-bromophenyl)-2-[methyl(phenylsulfonyl)amino]benzamide
CID 1303094
N-(cyclohexylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 2116105
2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-propylbenzamide
CID 2208841
4-bromo-N-[2-(2-methyl-2,3-dihydroindole-1-carbonyl)phenyl]benzenesulfonamide
CID 3580396
7-Bromo-5-phenyl-4-[4-(pyrrolidine-1-sulfonyl)benzoyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 4672338

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 1255935) is 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is CN(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is QEHJWKDNCOXHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-23(29(27,28)16-10-8-15(21)9-11-16)14-19(25)22-18-7-3-2-6-17(18)20(26)24-12-4-5-13-24/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,25).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 480.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 1255935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).