1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine

C21H26N4O4S — CID 133363222

IUPAC1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
SMILESO=[N+]([O-])c1ccc(N2CCCC(Nc3ccccc3)C2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N4O4S/c26-25(27)19-10-11-20(21(15-19)30(28,29)24-13-4-5-14-24)23-12-6-9-18(16-23)22-17-7-2-1-3-8-17/h1-3,7-8,10-11,15,18,22H,4-6,9,12-14,16H2
InChIKeyZQCJZJSCUDFHST-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine

1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine (PubChem CID 133363222) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine.

Molecular Properties

Compound Name1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
PubChem CID133363222
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
SMILESO=[N+]([O-])c1ccc(N2CCCC(Nc3ccccc3)C2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H26N4O4S/c26-25(27)19-10-11-20(21(15-19)30(28,29)24-13-4-5-14-24)23-12-6-9-18(16-23)22-17-7-2-1-3-8-17/h1-3,7-8,10-11,15,18,22H,4-6,9,12-14,16H2
InChIKeyZQCJZJSCUDFHST-UHFFFAOYSA-N
XLogP3.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
CID 133411795
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
1-(3-bromo-5-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363138
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine?
The IUPAC name of 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine (CID 133363222) is 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine.
What is the SMILES notation for 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine?
The canonical SMILES for 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine is O=[N+]([O-])c1ccc(N2CCCC(Nc3ccccc3)C2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine?
The InChIKey is ZQCJZJSCUDFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-25(27)19-10-11-20(21(15-19)30(28,29)24-13-4-5-14-24)23-12-6-9-18(16-23)22-17-7-2-1-3-8-17/h1-3,7-8,10-11,15,18,22H,4-6,9,12-14,16H2.
What are the key properties of 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine?
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine has a molecular weight of 430.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine is sourced from PubChem (CID 133363222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).