N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

C21H23ClN4O6S — CID 42997762

IUPACN-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O6S/c1-15-5-6-18(26(29)30)14-19(15)33(31,32)25-11-9-24(10-12-25)21(28)8-7-20(27)23-17-4-2-3-16(22)13-17/h2-6,13-14H,7-12H2,1H3,(H,23,27)
InChIKeyBHBHJQDDRFRJJX-UHFFFAOYSA-N
MW494.96 g/mol
LogP2.81
Rot. Bonds7

About N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide

N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (PubChem CID 42997762) has the molecular formula C21H23ClN4O6S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
PubChem CID42997762
Molecular FormulaC21H23ClN4O6S
Molecular Weight494.96 g/mol
Exact Mass494.10
IUPAC NameN-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O6S/c1-15-5-6-18(26(29)30)14-19(15)33(31,32)25-11-9-24(10-12-25)21(28)8-7-20(27)23-17-4-2-3-16(22)13-17/h2-6,13-14H,7-12H2,1H3,(H,23,27)
InChIKeyBHBHJQDDRFRJJX-UHFFFAOYSA-N
XLogP2.81
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 52.81
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

2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
N-(3-fluorophenyl)-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46560016
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
4-amino-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pentan-1-one;hydrochloride
CID 120558885
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 38117056

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide (CID 42997762) is N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
The InChIKey is BHBHJQDDRFRJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6S/c1-15-5-6-18(26(29)30)14-19(15)33(31,32)25-11-9-24(10-12-25)21(28)8-7-20(27)23-17-4-2-3-16(22)13-17/h2-6,13-14H,7-12H2,1H3,(H,23,27).
What are the key properties of N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide?
N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide has a molecular weight of 494.96 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 42997762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).