1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine

C19H23N3O6S2 — CID 24607590

IUPAC1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H23N3O6S2/c1-14-3-5-16(6-4-14)30(27,28)21-11-9-15(10-12-21)20-18-8-7-17(29(2,25)26)13-19(18)22(23)24/h3-8,13,15,20H,9-12H2,1-2H3
InChIKeyKSGMKCUBBNAFIP-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.57
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine

1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine (PubChem CID 24607590) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
PubChem CID24607590
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
SMILESCc1ccc(S(=O)(=O)N2CCC(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H23N3O6S2/c1-14-3-5-16(6-4-14)30(27,28)21-11-9-15(10-12-21)20-18-8-7-17(29(2,25)26)13-19(18)22(23)24/h3-8,13,15,20H,9-12H2,1-2H3
InChIKeyKSGMKCUBBNAFIP-UHFFFAOYSA-N
XLogP2.57
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.57
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-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 133340791
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133347843
N-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-4-amine
CID 3977208
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
1-(3-methyl-4-nitrophenyl)sulfonyl-N-(methylsulfamoyl)piperidin-4-amine
CID 100673956
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
1-(benzenesulfonyl)-N-(4-methyl-2-nitrophenyl)piperidine-4-carboxamide
CID 8815408
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine (CID 24607590) is 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine is Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine?
The InChIKey is KSGMKCUBBNAFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-14-3-5-16(6-4-14)30(27,28)21-11-9-15(10-12-21)20-18-8-7-17(29(2,25)26)13-19(18)22(23)24/h3-8,13,15,20H,9-12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine?
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine has a molecular weight of 453.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 24607590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).