N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H23ClN6O5S — CID 17314208

IUPACN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23ClN6O5S/c23-16-4-6-18(20(14-16)29(33)34)26-9-11-27(12-10-26)22(35)24-21(30)15-3-5-17(19(13-15)28(31)32)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2,(H,24,30,35)
InChIKeyVBVISUXYKLTSFZ-UHFFFAOYSA-N
MW518.98 g/mol
LogP3.59
Rot. Bonds5

About N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17314208) has the molecular formula C22H23ClN6O5S and a molecular weight of 518.98 g/mol. Its IUPAC name is N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17314208
Molecular FormulaC22H23ClN6O5S
Molecular Weight518.98 g/mol
Exact Mass518.11
IUPAC NameN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23ClN6O5S/c23-16-4-6-18(20(14-16)29(33)34)26-9-11-27(12-10-26)22(35)24-21(30)15-3-5-17(19(13-15)28(31)32)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2,(H,24,30,35)
InChIKeyVBVISUXYKLTSFZ-UHFFFAOYSA-N
XLogP3.59
TPSA125.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
CID 4681252
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
CID 22778838
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315242
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17314208) is N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is VBVISUXYKLTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O5S/c23-16-4-6-18(20(14-16)29(33)34)26-9-11-27(12-10-26)22(35)24-21(30)15-3-5-17(19(13-15)28(31)32)25-7-1-2-8-25/h3-6,13-14H,1-2,7-12H2,(H,24,30,35).
What are the key properties of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 518.98 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17314208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).