N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide

C19H21N3O4S2 — CID 46227655

IUPACN-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S2/c23-22(24)17-6-8-18(9-7-17)28(25,26)21-12-10-16(11-13-21)19(27)20-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,20,27)
InChIKeyANBPTTVPKDBPRV-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.11
Rot. Bonds6

About N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide

N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide (PubChem CID 46227655) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound NameN-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide
PubChem CID46227655
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O4S2/c23-22(24)17-6-8-18(9-7-17)28(25,26)21-12-10-16(11-13-21)19(27)20-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,20,27)
InChIKeyANBPTTVPKDBPRV-UHFFFAOYSA-N
XLogP3.11
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
N-[(4-nitrophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 60535715
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 3230707
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
N-benzyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8743683
2-chloro-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
CID 108559903
N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 20968119
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide?
The IUPAC name of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide (CID 46227655) is N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide?
The canonical SMILES for N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(C(=S)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide?
The InChIKey is ANBPTTVPKDBPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c23-22(24)17-6-8-18(9-7-17)28(25,26)21-12-10-16(11-13-21)19(27)20-14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,20,27).
What are the key properties of N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide?
N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide has a molecular weight of 419.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-nitrophenyl)sulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 46227655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).