N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide

C20H23ClN4O5S — CID 19061699

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN4O5S/c1-15-6-7-18(25(27)28)13-19(15)24(31(2,29)30)14-20(26)23-10-8-22(9-11-23)17-5-3-4-16(21)12-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyCZGPDXBETQTBJF-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.67
Rot. Bonds6

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide (PubChem CID 19061699) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide
PubChem CID19061699
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN4O5S/c1-15-6-7-18(25(27)28)13-19(15)24(31(2,29)30)14-20(26)23-10-8-22(9-11-23)17-5-3-4-16(21)12-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyCZGPDXBETQTBJF-UHFFFAOYSA-N
XLogP2.67
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.67
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-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,5-dichlorophenyl)methanesulfonamide
CID 982842
N-(2-methoxy-5-nitrophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 2231975
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464624
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007
N-(4-chloro-2-methylphenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126154958
N-(3-chloro-2-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1137013
N-(5-chloro-2-methylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1145387
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30269019
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide (CID 19061699) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide?
The InChIKey is CZGPDXBETQTBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-15-6-7-18(25(27)28)13-19(15)24(31(2,29)30)14-20(26)23-10-8-22(9-11-23)17-5-3-4-16(21)12-17/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide has a molecular weight of 466.95 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methyl-5-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 19061699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).