N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide

C24H23ClN4O3S — CID 4876103

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)CC1
InChIInChI=1S/C24H23ClN4O3S/c1-27-11-13-28(14-12-27)22-9-7-17(25)15-21(22)26-24(30)20-16-18(29(31)32)8-10-23(20)33-19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3,(H,26,30)
InChIKeyLSQMIVIBZRNWCS-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.40
Rot. Bonds6

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide (PubChem CID 4876103) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
PubChem CID4876103
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)CC1
InChIInChI=1S/C24H23ClN4O3S/c1-27-11-13-28(14-12-27)22-9-7-17(25)15-21(22)26-24(30)20-16-18(29(31)32)8-10-23(20)33-19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3,(H,26,30)
InChIKeyLSQMIVIBZRNWCS-UHFFFAOYSA-N
XLogP5.40
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.40
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

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 26900785
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
2-chloro-N-[2-(4-methyl-1,4-diazepan-1-yl)-5-nitrophenyl]benzamide
CID 71719508
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963255
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18084207
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodo-3-methylbenzamide
CID 38917765
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 78772512
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
4-fluoro-3,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 127046421

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide (CID 4876103) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide?
The InChIKey is LSQMIVIBZRNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-27-11-13-28(14-12-27)22-9-7-17(25)15-21(22)26-24(30)20-16-18(29(31)32)8-10-23(20)33-19-5-3-2-4-6-19/h2-10,15-16H,11-14H2,1H3,(H,26,30).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide has a molecular weight of 482.99 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide is sourced from PubChem (CID 4876103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).