4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide

C24H22Cl2N4O5S2 — CID 59549103

IUPAC4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Sc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C24H22Cl2N4O5S2/c1-16-2-5-18(6-3-16)27-24(31)28-10-12-29(13-11-28)37(34,35)23-15-19(30(32)33)7-9-21(23)36-22-14-17(25)4-8-20(22)26/h2-9,14-15H,10-13H2,1H3,(H,27,31)
InChIKeyGGIPCZJZKGJLQX-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.90
Rot. Bonds6

About 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide

4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 59549103) has the molecular formula C24H22Cl2N4O5S2 and a molecular weight of 581.50 g/mol. Its IUPAC name is 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID59549103
Molecular FormulaC24H22Cl2N4O5S2
Molecular Weight581.50 g/mol
Exact Mass580.04
IUPAC Name4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Sc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C24H22Cl2N4O5S2/c1-16-2-5-18(6-3-16)27-24(31)28-10-12-29(13-11-28)37(34,35)23-15-19(30(32)33)7-9-21(23)36-22-14-17(25)4-8-20(22)26/h2-9,14-15H,10-13H2,1H3,(H,27,31)
InChIKeyGGIPCZJZKGJLQX-UHFFFAOYSA-N
XLogP5.90
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide (CID 59549103) is 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Sc3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is GGIPCZJZKGJLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O5S2/c1-16-2-5-18(6-3-16)27-24(31)28-10-12-29(13-11-28)37(34,35)23-15-19(30(32)33)7-9-21(23)36-22-14-17(25)4-8-20(22)26/h2-9,14-15H,10-13H2,1H3,(H,27,31).
What are the key properties of 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 581.50 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59549103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).