N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide

C19H17BrN4O5S — CID 162664506

IUPACN-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(Br)c2)oc1C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H17BrN4O5S/c1-12-17(19(26)24-23-18(25)13-6-3-2-4-7-13)29-16(22-12)11-21-30(27,28)15-9-5-8-14(20)10-15/h2-10,21H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyPJLVVLLIXYOTQN-UHFFFAOYSA-N
MW493.34 g/mol
LogP2.30
Rot. Bonds6

About N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide

N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide (PubChem CID 162664506) has the molecular formula C19H17BrN4O5S and a molecular weight of 493.34 g/mol. Its IUPAC name is N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide
PubChem CID162664506
Molecular FormulaC19H17BrN4O5S
Molecular Weight493.34 g/mol
Exact Mass492.01
IUPAC NameN-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(Br)c2)oc1C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H17BrN4O5S/c1-12-17(19(26)24-23-18(25)13-6-3-2-4-7-13)29-16(22-12)11-21-30(27,28)15-9-5-8-14(20)10-15/h2-10,21H,11H2,1H3,(H,23,25)(H,24,26)
InChIKeyPJLVVLLIXYOTQN-UHFFFAOYSA-N
XLogP2.30
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
3-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 47344966
4-methyl-2-[[(4-methylphenyl)sulfonylamino]methyl]-1,3-oxazole-5-carboxamide
CID 68805332
3-(benzylsulfamoyl)-N-[(3-bromophenyl)methyl]benzamide
CID 55577848
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
4-acetyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 86825342
N'-(benzenesulfonyl)-3-bromobenzohydrazide
CID 1035450
(1-oxo-1-phenylpropan-2-yl) 2-[(3-bromophenyl)sulfonylamino]acetate
CID 18204690
N-[[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 102500653
N-[[3-(benzamidocarbamoyl)-1,2-oxazol-5-yl]methyl]-4-methylbenzenesulfonamide
CID 162673686
3-hydroxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 81259149

Frequently Asked Questions

What is the IUPAC name of N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide?
The IUPAC name of N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide (CID 162664506) is N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide.
What is the SMILES notation for N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide?
The canonical SMILES for N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cccc(Br)c2)oc1C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide?
The InChIKey is PJLVVLLIXYOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O5S/c1-12-17(19(26)24-23-18(25)13-6-3-2-4-7-13)29-16(22-12)11-21-30(27,28)15-9-5-8-14(20)10-15/h2-10,21H,11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide?
N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide has a molecular weight of 493.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(benzamidocarbamoyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-bromobenzenesulfonamide is sourced from PubChem (CID 162664506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).