N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C19H16ClN3O5S — CID 71855191

IUPACN-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O5S/c1-11-19(12-2-4-13(20)5-3-12)28-18(22-11)9-21-29(25,26)14-6-7-16-15(8-14)23-17(24)10-27-16/h2-8,21H,9-10H2,1H3,(H,23,24)
InChIKeyZCQAPAKWRPWJAQ-UHFFFAOYSA-N
MW433.87 g/mol
LogP3.11
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 71855191) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID71855191
Molecular FormulaC19H16ClN3O5S
Molecular Weight433.87 g/mol
Exact Mass433.05
IUPAC NameN-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O5S/c1-11-19(12-2-4-13(20)5-3-12)28-18(22-11)9-21-29(25,26)14-6-7-16-15(8-14)23-17(24)10-27-16/h2-8,21H,9-10H2,1H3,(H,23,24)
InChIKeyZCQAPAKWRPWJAQ-UHFFFAOYSA-N
XLogP3.11
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497493
N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 137340416
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
4-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzenesulfonamide
CID 110789961
6-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 84598824
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 71855191) is N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is Cc1nc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)oc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is ZCQAPAKWRPWJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-11-19(12-2-4-13(20)5-3-12)28-18(22-11)9-21-29(25,26)14-6-7-16-15(8-14)23-17(24)10-27-16/h2-8,21H,9-10H2,1H3,(H,23,24).
What are the key properties of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 433.87 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 71855191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).