N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C25H25ClN4O5S — CID 43926137

IUPACN-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)c3)CC2)cc1
InChIInChI=1S/C25H25ClN4O5S/c1-18-5-8-22(9-6-18)36(34,35)29-13-11-28(12-14-29)17-19-3-2-4-20(15-19)25(31)27-24-16-21(30(32)33)7-10-23(24)26/h2-10,15-16H,11-14,17H2,1H3,(H,27,31)
InChIKeyREBHWDYHORGUJS-UHFFFAOYSA-N
MW529.02 g/mol
LogP4.32
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43926137) has the molecular formula C25H25ClN4O5S and a molecular weight of 529.02 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID43926137
Molecular FormulaC25H25ClN4O5S
Molecular Weight529.02 g/mol
Exact Mass528.12
IUPAC NameN-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)c3)CC2)cc1
InChIInChI=1S/C25H25ClN4O5S/c1-18-5-8-22(9-6-18)36(34,35)29-13-11-28(12-14-29)17-19-3-2-4-20(15-19)25(31)27-24-16-21(30(32)33)7-10-23(24)26/h2-10,15-16H,11-14,17H2,1H3,(H,27,31)
InChIKeyREBHWDYHORGUJS-UHFFFAOYSA-N
XLogP4.32
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.32
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

1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923825
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43924057
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952
N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43926137) is N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)Nc4cc([N+](=O)[O-])ccc4Cl)c3)CC2)cc1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is REBHWDYHORGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O5S/c1-18-5-8-22(9-6-18)36(34,35)29-13-11-28(12-14-29)17-19-3-2-4-20(15-19)25(31)27-24-16-21(30(32)33)7-10-23(24)26/h2-10,15-16H,11-14,17H2,1H3,(H,27,31).
What are the key properties of N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 529.02 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43926137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).