1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine

C20H25N3O4S — CID 112808889

IUPAC1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(C)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-15-6-8-20(9-7-15)28(26,27)22-12-10-18(11-13-22)21-16(2)17-4-3-5-19(14-17)23(24)25/h3-9,14,16,18,21H,10-13H2,1-2H3
InChIKeyCNSGBDUDHIERMU-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.41
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine

1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine (PubChem CID 112808889) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
PubChem CID112808889
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(C)c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-15-6-8-20(9-7-15)28(26,27)22-12-10-18(11-13-22)21-16(2)17-4-3-5-19(14-17)23(24)25/h3-9,14,16,18,21H,10-13H2,1-2H3
InChIKeyCNSGBDUDHIERMU-UHFFFAOYSA-N
XLogP3.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648
3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-(2,4-dimethylphenyl)sulfonyl-4-[1-(3-nitrophenyl)ethyl]piperazine
CID 24679993
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
1,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 81333927
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-(4-methylphenyl)sulfonyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]piperidine-4-carboxamide
CID 20846863
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine (CID 112808889) is 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine is Cc1ccc(S(=O)(=O)N2CCC(NC(C)c3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine?
The InChIKey is CNSGBDUDHIERMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-6-8-20(9-7-15)28(26,27)22-12-10-18(11-13-22)21-16(2)17-4-3-5-19(14-17)23(24)25/h3-9,14,16,18,21H,10-13H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine?
1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine has a molecular weight of 403.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine is sourced from PubChem (CID 112808889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).