1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine

C24H32N4O5S — CID 55855114

IUPAC1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
SMILESCOc1ccccc1CN1CCC(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H32N4O5S/c1-33-24-8-4-3-7-19(24)18-26-15-11-20(12-16-26)25-22-10-9-21(17-23(22)28(29)30)34(31,32)27-13-5-2-6-14-27/h3-4,7-10,17,20,25H,2,5-6,11-16,18H2,1H3
InChIKeyKPVJVBWGCCXPQD-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.85
Rot. Bonds8

About 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine

1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine (PubChem CID 55855114) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
PubChem CID55855114
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
SMILESCOc1ccccc1CN1CCC(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H32N4O5S/c1-33-24-8-4-3-7-19(24)18-26-15-11-20(12-16-26)25-22-10-9-21(17-23(22)28(29)30)34(31,32)27-13-5-2-6-14-27/h3-4,7-10,17,20,25H,2,5-6,11-16,18H2,1H3
InChIKeyKPVJVBWGCCXPQD-UHFFFAOYSA-N
XLogP3.85
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.85
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

4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
2,4-dimethoxy-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)aniline
CID 71903822
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 51980694
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
1-[(2-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidin-4-amine
CID 3362451
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
CID 24607590

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine (CID 55855114) is 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine is COc1ccccc1CN1CCC(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
The InChIKey is KPVJVBWGCCXPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-33-24-8-4-3-7-19(24)18-26-15-11-20(12-16-26)25-22-10-9-21(17-23(22)28(29)30)34(31,32)27-13-5-2-6-14-27/h3-4,7-10,17,20,25H,2,5-6,11-16,18H2,1H3.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine has a molecular weight of 488.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine is sourced from PubChem (CID 55855114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).