N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide

C20H24N4O5S — CID 132669498

IUPACN-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C20H24N4O5S/c1-16(23(30(2,28)29)18-9-6-10-19(15-18)24(26)27)20(25)22-13-11-21(12-14-22)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3
InChIKeyQNLXIFMWEZQMDE-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.10
Rot. Bonds6

About N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide

N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide (PubChem CID 132669498) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide
PubChem CID132669498
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC NameN-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide
SMILESCC(C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C20H24N4O5S/c1-16(23(30(2,28)29)18-9-6-10-19(15-18)24(26)27)20(25)22-13-11-21(12-14-22)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3
InChIKeyQNLXIFMWEZQMDE-UHFFFAOYSA-N
XLogP2.10
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.10
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-(4-chlorophenyl)-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561130
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 132671968
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
N-(3-methylphenyl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 95119028
N-[(2S)-1-(4-methylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 6576966
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 133162594
N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132671364
(2S)-2-(N-methylsulfonyl-3-nitroanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515707
2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 142988955
N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2972905
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 1252806

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide?
The IUPAC name of N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide (CID 132669498) is N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide is CC(C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide?
The InChIKey is QNLXIFMWEZQMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-16(23(30(2,28)29)18-9-6-10-19(15-18)24(26)27)20(25)22-13-11-21(12-14-22)17-7-4-3-5-8-17/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide?
N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide has a molecular weight of 432.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 132669498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).