N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide

C20H24N4O6S — CID 2231975

IUPACN-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H24N4O6S/c1-30-19-9-8-17(24(26)27)14-18(19)23(31(2,28)29)15-20(25)22-12-10-21(11-13-22)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyWVQRXRJXUYVYGQ-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.72
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide

N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide (PubChem CID 2231975) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
PubChem CID2231975
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H24N4O6S/c1-30-19-9-8-17(24(26)27)14-18(19)23(31(2,28)29)15-20(25)22-12-10-21(11-13-22)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyWVQRXRJXUYVYGQ-UHFFFAOYSA-N
XLogP1.72
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.72
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

N-(2-methoxy-5-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1148586
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide
CID 19061699
N-(5-chloro-2-methoxyphenyl)-3,4-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 3890580
N-(2-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 17398452
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2977453
N-(4-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2897373
propan-2-yl 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetate
CID 50893989
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(4-phenoxyphenyl)acetamide
CID 2224817
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-propan-2-ylphenyl)methanesulfonamide
CID 30262751
2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 4787291

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide (CID 2231975) is N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The InChIKey is WVQRXRJXUYVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-30-19-9-8-17(24(26)27)14-18(19)23(31(2,28)29)15-20(25)22-12-10-21(11-13-22)16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 2231975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).