N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide

C19H21BrFN3O4S — CID 33326222

IUPACN-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C19H21BrFN3O4S/c1-13-2-3-14(12-17(13)21)19(26)23-11-10-22-18(25)8-9-24-29(27,28)16-6-4-15(20)5-7-16/h2-7,12,24H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyZVFYPOHHUWEOHI-UHFFFAOYSA-N
MW486.36 g/mol
LogP2.11
Rot. Bonds9

About N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 33326222) has the molecular formula C19H21BrFN3O4S and a molecular weight of 486.36 g/mol. Its IUPAC name is N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID33326222
Molecular FormulaC19H21BrFN3O4S
Molecular Weight486.36 g/mol
Exact Mass485.04
IUPAC NameN-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C19H21BrFN3O4S/c1-13-2-3-14(12-17(13)21)19(26)23-11-10-22-18(25)8-9-24-29(27,28)16-6-4-15(20)5-7-16/h2-7,12,24H,8-11H2,1H3,(H,22,25)(H,23,26)
InChIKeyZVFYPOHHUWEOHI-UHFFFAOYSA-N
XLogP2.11
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
3-fluoro-N-[2-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]ethyl]-4-methylbenzamide
CID 24666950
3-[(4-bromophenyl)sulfonylamino]-N-(2-fluoro-4-methylphenyl)propanamide
CID 26687643
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
3-[(4-bromophenyl)sulfonylamino]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431442
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]propanamide
CID 108574108
3-fluoro-4-methyl-N-[2-[[(E)-3-[4-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]ethyl]benzamide
CID 33329912
3-[(4-bromophenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]propanamide
CID 4781268
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-3-hydroxybenzamide
CID 108575028
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
3-[(4-bromophenyl)sulfonylamino]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 9480766

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide (CID 33326222) is N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1F.
What is the InChIKey of N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is ZVFYPOHHUWEOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O4S/c1-13-2-3-14(12-17(13)21)19(26)23-11-10-22-18(25)8-9-24-29(27,28)16-6-4-15(20)5-7-16/h2-7,12,24H,8-11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 486.36 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 33326222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).