N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

C18H22N4O5S — CID 24632050

IUPACN-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCOc1cc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C18H22N4O5S/c1-27-18-11-14(7-8-19-18)13-20-16-6-5-15(12-17(16)22(23)24)28(25,26)21-9-3-2-4-10-21/h5-8,11-12,20H,2-4,9-10,13H2,1H3
InChIKeyZZIFTHAVOVPYHB-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.79
Rot. Bonds7

About N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline

N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (PubChem CID 24632050) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
PubChem CID24632050
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC NameN-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
SMILESCOc1cc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])ccn1
InChIInChI=1S/C18H22N4O5S/c1-27-18-11-14(7-8-19-18)13-20-16-6-5-15(12-17(16)22(23)24)28(25,26)21-9-3-2-4-10-21/h5-8,11-12,20H,2-4,9-10,13H2,1H3
InChIKeyZZIFTHAVOVPYHB-UHFFFAOYSA-N
XLogP2.79
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.79
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-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-[(2-methoxy-4-pyridinyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 24632061
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
CID 31982938
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline (CID 24632050) is N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is COc1cc(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])ccn1.
What is the InChIKey of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
The InChIKey is ZZIFTHAVOVPYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-27-18-11-14(7-8-19-18)13-20-16-6-5-15(12-17(16)22(23)24)28(25,26)21-9-3-2-4-10-21/h5-8,11-12,20H,2-4,9-10,13H2,1H3.
What are the key properties of N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline?
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline has a molecular weight of 406.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline is sourced from PubChem (CID 24632050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).