1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one

C21H30N4O7S — CID 55882956

IUPAC1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C21H30N4O7S/c1-3-5-20(26)23-9-4-6-16(15-23)21(27)22-10-12-24(13-11-22)33(30,31)17-7-8-19(32-2)18(14-17)25(28)29/h7-8,14,16H,3-6,9-13,15H2,1-2H3
InChIKeyKFBPMLNUKXORDU-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.48
Rot. Bonds7

About 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one

1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one (PubChem CID 55882956) has the molecular formula C21H30N4O7S and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
PubChem CID55882956
Molecular FormulaC21H30N4O7S
Molecular Weight482.56 g/mol
Exact Mass482.18
IUPAC Name1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C21H30N4O7S/c1-3-5-20(26)23-9-4-6-16(15-23)21(27)22-10-12-24(13-11-22)33(30,31)17-7-8-19(32-2)18(14-17)25(28)29/h7-8,14,16H,3-6,9-13,15H2,1-2H3
InChIKeyKFBPMLNUKXORDU-UHFFFAOYSA-N
XLogP1.48
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.48
H-Bond Donors ≤ 50
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

[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 4852873
[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-(1-pyrazin-2-ylpiperidin-3-yl)methanone
CID 43062166
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
1-[3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55884363
1-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one
CID 43066217
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 32757176
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55565989
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one (CID 55882956) is 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(=O)N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)C1.
What is the InChIKey of 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
The InChIKey is KFBPMLNUKXORDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7S/c1-3-5-20(26)23-9-4-6-16(15-23)21(27)22-10-12-24(13-11-22)33(30,31)17-7-8-19(32-2)18(14-17)25(28)29/h7-8,14,16H,3-6,9-13,15H2,1-2H3.
What are the key properties of 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one?
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one has a molecular weight of 482.56 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55882956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).