2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone

C18H26N4O5S — CID 24525864

IUPAC2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O5S/c1-19(14-18(23)20-9-5-6-10-20)16-8-7-15(13-17(16)22(24)25)28(26,27)21-11-3-2-4-12-21/h7-8,13H,2-6,9-12,14H2,1H3
InChIKeyKELLZMKWWQQWAN-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.83
Rot. Bonds6

About 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone

2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 24525864) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
PubChem CID24525864
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Name2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O5S/c1-19(14-18(23)20-9-5-6-10-20)16-8-7-15(13-17(16)22(24)25)28(26,27)21-11-3-2-4-12-21/h7-8,13H,2-6,9-12,14H2,1H3
InChIKeyKELLZMKWWQQWAN-UHFFFAOYSA-N
XLogP1.83
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
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-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
N-(3-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 26453659
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4620773
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 133274866
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
CID 9110009
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone (CID 24525864) is 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is KELLZMKWWQQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-19(14-18(23)20-9-5-6-10-20)16-8-7-15(13-17(16)22(24)25)28(26,27)21-11-3-2-4-12-21/h7-8,13H,2-6,9-12,14H2,1H3.
What are the key properties of 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone?
2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 410.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 24525864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).