1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C19H22N4O6S — CID 38664143

IUPAC1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C19H22N4O6S/c1-12-17(14(3)24)13(2)20-18(12)19(25)21-8-10-22(11-9-21)30(28,29)16-6-4-15(5-7-16)23(26)27/h4-7,20H,8-11H2,1-3H3
InChIKeyZJIVBTOPINNRJI-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.89
Rot. Bonds5

About 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 38664143) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID38664143
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C19H22N4O6S/c1-12-17(14(3)24)13(2)20-18(12)19(25)21-8-10-22(11-9-21)30(28,29)16-6-4-15(5-7-16)23(26)27/h4-7,20H,8-11H2,1-3H3
InChIKeyZJIVBTOPINNRJI-UHFFFAOYSA-N
XLogP1.89
TPSA133.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 37163175
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8742646
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4842000
propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27852758
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2699796

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 38664143) is 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is ZJIVBTOPINNRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-12-17(14(3)24)13(2)20-18(12)19(25)21-8-10-22(11-9-21)30(28,29)16-6-4-15(5-7-16)23(26)27/h4-7,20H,8-11H2,1-3H3.
What are the key properties of 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 434.47 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 38664143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).