4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine

C21H21N3O6S — CID 171150931

IUPAC4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine
SMILESCOCCCNc1oc(C=Cc2cccc([N+](=O)[O-])c2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-29-14-6-13-22-20-21(31(27,28)18-9-3-2-4-10-18)23-19(30-20)12-11-16-7-5-8-17(15-16)24(25)26/h2-5,7-12,15,22H,6,13-14H2,1H3
InChIKeyZSLPTSGJAARJOF-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.03
Rot. Bonds10

About 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine

4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine (PubChem CID 171150931) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine
PubChem CID171150931
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine
SMILESCOCCCNc1oc(C=Cc2cccc([N+](=O)[O-])c2)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-29-14-6-13-22-20-21(31(27,28)18-9-3-2-4-10-18)23-19(30-20)12-11-16-7-5-8-17(15-16)24(25)26/h2-5,7-12,15,22H,6,13-14H2,1H3
InChIKeyZSLPTSGJAARJOF-UHFFFAOYSA-N
XLogP4.03
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-N-(3-methoxypropyl)-1,3-oxazol-5-amine
CID 18826632
4-(benzenesulfonyl)-N-(furan-2-ylmethyl)-2-(2-phenylethenyl)-1,3-oxazol-5-amine
CID 5079224
4-(4-chlorophenyl)sulfonyl-2-(4-methoxyphenyl)-N-(3-methoxypropyl)-1,3-oxazol-5-amine
CID 18827102
N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine
CID 18890435
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
3-(benzenesulfonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 11978633
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
N-(2-methoxyethyl)-2-methyl-3-(3-nitrophenyl)prop-2-en-1-amine
CID 79337978
5-(2-methoxyethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750508
4-(3,4-dichlorophenyl)sulfonyl-N-(2-methoxyethyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
CID 142192774
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine (CID 171150931) is 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine is COCCCNc1oc(C=Cc2cccc([N+](=O)[O-])c2)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine?
The InChIKey is ZSLPTSGJAARJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-29-14-6-13-22-20-21(31(27,28)18-9-3-2-4-10-18)23-19(30-20)12-11-16-7-5-8-17(15-16)24(25)26/h2-5,7-12,15,22H,6,13-14H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine has a molecular weight of 443.48 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-amine is sourced from PubChem (CID 171150931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).