1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine

C21H27N3O5S — CID 59260755

IUPAC1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
SMILESCc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C21H27N3O5S/c1-15-11-16(2)13-19(12-15)29-20-6-5-18(24(25)26)14-21(20)30(27,28)23-9-7-17(8-10-23)22(3)4/h5-6,11-14,17H,7-10H2,1-4H3
InChIKeyGEMWHFJXKKFPOV-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine

1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine (PubChem CID 59260755) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
PubChem CID59260755
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
SMILESCc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C21H27N3O5S/c1-15-11-16(2)13-19(12-15)29-20-6-5-18(24(25)26)14-21(20)30(27,28)23-9-7-17(8-10-23)22(3)4/h5-6,11-14,17H,7-10H2,1-4H3
InChIKeyGEMWHFJXKKFPOV-UHFFFAOYSA-N
XLogP3.72
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
4-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 4225229
1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971570
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 59260893
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine (CID 59260755) is 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine is Cc1cc(C)cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(N(C)C)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine?
The InChIKey is GEMWHFJXKKFPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-11-16(2)13-19(12-15)29-20-6-5-18(24(25)26)14-21(20)30(27,28)23-9-7-17(8-10-23)22(3)4/h5-6,11-14,17H,7-10H2,1-4H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine?
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine has a molecular weight of 433.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 59260755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).