1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine

C20H28N6O4S — CID 133330013

IUPAC1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
SMILESCn1cc(N2CCCC(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])C2)cn1
InChIInChI=1S/C20H28N6O4S/c1-23-15-17(13-21-23)24-9-5-6-16(14-24)22-19-8-7-18(12-20(19)26(27)28)31(29,30)25-10-3-2-4-11-25/h7-8,12-13,15-16,22H,2-6,9-11,14H2,1H3
InChIKeyLHFYUCOGZDSTBN-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.58
Rot. Bonds6

About 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine

1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine (PubChem CID 133330013) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
PubChem CID133330013
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
SMILESCn1cc(N2CCCC(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])C2)cn1
InChIInChI=1S/C20H28N6O4S/c1-23-15-17(13-21-23)24-9-5-6-16(14-24)22-19-8-7-18(12-20(19)26(27)28)31(29,30)25-10-3-2-4-11-25/h7-8,12-13,15-16,22H,2-6,9-11,14H2,1H3
InChIKeyLHFYUCOGZDSTBN-UHFFFAOYSA-N
XLogP2.58
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.58
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-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
N-(4-methyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 133340791
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 133340954
(3R)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 41213852
N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 133281650
4-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-2-nitroaniline
CID 16959579
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine (CID 133330013) is 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine is Cn1cc(N2CCCC(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])C2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine?
The InChIKey is LHFYUCOGZDSTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c1-23-15-17(13-21-23)24-9-5-6-16(14-24)22-19-8-7-18(12-20(19)26(27)28)31(29,30)25-10-3-2-4-11-25/h7-8,12-13,15-16,22H,2-6,9-11,14H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine?
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine has a molecular weight of 448.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine is sourced from PubChem (CID 133330013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).