4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide

C18H18N4O5S — CID 51133747

IUPAC4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5S/c1-11(2)17-19-18(27-20-17)13-5-7-14(8-6-13)21-28(25,26)15-9-4-12(3)16(10-15)22(23)24/h4-11,21H,1-3H3
InChIKeyRFECPCGZTHDKLT-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.88
Rot. Bonds6

About 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide

4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide (PubChem CID 51133747) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
PubChem CID51133747
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O5S/c1-11(2)17-19-18(27-20-17)13-5-7-14(8-6-13)21-28(25,26)15-9-4-12(3)16(10-15)22(23)24/h4-11,21H,1-3H3
InChIKeyRFECPCGZTHDKLT-UHFFFAOYSA-N
XLogP3.88
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-4-methoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747543
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 166182879
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
4-methoxy-3-methyl-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643631
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22775049
5-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46265115

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide (CID 51133747) is 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide?
The InChIKey is RFECPCGZTHDKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-11(2)17-19-18(27-20-17)13-5-7-14(8-6-13)21-28(25,26)15-9-4-12(3)16(10-15)22(23)24/h4-11,21H,1-3H3.
What are the key properties of 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide?
4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide has a molecular weight of 402.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 51133747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).