2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline

C20H22N6O4S — CID 31982938

IUPAC2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccnc1-n1cccn1
InChIInChI=1S/C20H22N6O4S/c27-26(28)19-14-17(31(29,30)24-11-2-1-3-12-24)7-8-18(19)22-15-16-6-4-9-21-20(16)25-13-5-10-23-25/h4-10,13-14,22H,1-3,11-12,15H2
InChIKeyUAJRUAXAHLFCBH-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.96
Rot. Bonds7

About 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline

2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline (PubChem CID 31982938) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
PubChem CID31982938
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccnc1-n1cccn1
InChIInChI=1S/C20H22N6O4S/c27-26(28)19-14-17(31(29,30)24-11-2-1-3-12-24)7-8-18(19)22-15-16-6-4-9-21-20(16)25-13-5-10-23-25/h4-10,13-14,22H,1-3,11-12,15H2
InChIKeyUAJRUAXAHLFCBH-UHFFFAOYSA-N
XLogP2.96
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
2-nitro-N-phenylmethoxy-4-piperidin-1-ylsulfonylaniline
CID 9108911
4-(azepan-1-ylsulfonyl)-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 133342106
4,6-dimethyl-3-[(2-nitro-4-piperidin-1-ylsulfonylanilino)methyl]-1H-pyridin-2-one
CID 18095821
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133271890
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline?
The IUPAC name of 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline (CID 31982938) is 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline?
The canonical SMILES for 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCc1cccnc1-n1cccn1.
What is the InChIKey of 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline?
The InChIKey is UAJRUAXAHLFCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c27-26(28)19-14-17(31(29,30)24-11-2-1-3-12-24)7-8-18(19)22-15-16-6-4-9-21-20(16)25-13-5-10-23-25/h4-10,13-14,22H,1-3,11-12,15H2.
What are the key properties of 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline?
2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline has a molecular weight of 442.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 31982938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).