4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid

C17H25N3O6S — CID 122062681

IUPAC4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
SMILESCC(C)CC(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H25N3O6S/c1-12(2)10-15(17(21)22)18-14-7-6-13(11-16(14)20(23)24)27(25,26)19-8-4-3-5-9-19/h6-7,11-12,15,18H,3-5,8-10H2,1-2H3,(H,21,22)
InChIKeyVDDNSIPVDKCUHK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.68
Rot. Bonds8

About 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid

4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid (PubChem CID 122062681) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
PubChem CID122062681
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
SMILESCC(C)CC(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H25N3O6S/c1-12(2)10-15(17(21)22)18-14-7-6-13(11-16(14)20(23)24)27(25,26)19-8-4-3-5-9-19/h6-7,11-12,15,18H,3-5,8-10H2,1-2H3,(H,21,22)
InChIKeyVDDNSIPVDKCUHK-UHFFFAOYSA-N
XLogP2.68
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
4-(azepan-1-ylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311861
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
(2R)-2-N,2-N,4-trimethyl-1-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)pentane-1,2-diamine
CID 25349437
N-[(1S)-1-cyclopropylethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9026150
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid (CID 122062681) is 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid is CC(C)CC(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid?
The InChIKey is VDDNSIPVDKCUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-12(2)10-15(17(21)22)18-14-7-6-13(11-16(14)20(23)24)27(25,26)19-8-4-3-5-9-19/h6-7,11-12,15,18H,3-5,8-10H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid?
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid is sourced from PubChem (CID 122062681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).