N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

C23H23BrN4O6S2 — CID 98396439

IUPACN-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H23BrN4O6S2/c1-15-3-11-20(12-4-15)35(31,32)27-16(2)22(29)25-26-23(30)17-5-9-19(10-6-17)28-36(33,34)21-13-7-18(24)8-14-21/h3-14,16,27-28H,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyUUBDACYMPDRWEE-INIZCTEOSA-N
MW595.50 g/mol
LogP2.69
Rot. Bonds8

About N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 98396439) has the molecular formula C23H23BrN4O6S2 and a molecular weight of 595.50 g/mol. Its IUPAC name is N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID98396439
Molecular FormulaC23H23BrN4O6S2
Molecular Weight595.50 g/mol
Exact Mass594.02
IUPAC NameN-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H23BrN4O6S2/c1-15-3-11-20(12-4-15)35(31,32)27-16(2)22(29)25-26-23(30)17-5-9-19(10-6-17)28-36(33,34)21-13-7-18(24)8-14-21/h3-14,16,27-28H,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyUUBDACYMPDRWEE-INIZCTEOSA-N
XLogP2.69
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.50
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 9366130
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 1333667
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 41330953
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 41373401
3-chloro-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 9366029
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-chloro-N-[(2S)-1-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 34963656
4-[(4-bromophenyl)sulfonylamino]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697997
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
ethyl 4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]propanoyl]amino]benzoate
CID 1007981
N-(2-hydroxypropyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 78800316
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide (CID 98396439) is N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is UUBDACYMPDRWEE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23BrN4O6S2/c1-15-3-11-20(12-4-15)35(31,32)27-16(2)22(29)25-26-23(30)17-5-9-19(10-6-17)28-36(33,34)21-13-7-18(24)8-14-21/h3-14,16,27-28H,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 595.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[4-[(4-bromophenyl)sulfonylamino]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98396439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).