(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone

C23H26ClN3O3S — CID 155934685

IUPAC(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)C(=S)N1CCCCC1
InChIInChI=1S/C23H26ClN3O3S/c1-23(2,22(31)26-12-6-3-7-13-26)15-25-20-11-10-16(27(29)30)14-18(20)21(28)17-8-4-5-9-19(17)24/h4-5,8-11,14,25H,3,6-7,12-13,15H2,1-2H3
InChIKeyVNUFJJIQDCCUGA-UHFFFAOYSA-N
MW460.00 g/mol
LogP5.73
Rot. Bonds7

About (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone

(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone (PubChem CID 155934685) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
PubChem CID155934685
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
SMILESCC(C)(CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)C(=S)N1CCCCC1
InChIInChI=1S/C23H26ClN3O3S/c1-23(2,22(31)26-12-6-3-7-13-26)15-25-20-11-10-16(27(29)30)14-18(20)21(28)17-8-4-5-9-19(17)24/h4-5,8-11,14,25H,3,6-7,12-13,15H2,1-2H3
InChIKeyVNUFJJIQDCCUGA-UHFFFAOYSA-N
XLogP5.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 62171436
2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
CID 130356545
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
2-[[2-[3-(2-chlorobenzoyl)-5-nitroanilino]-2-oxoethyl]amino]-N-[2-(2-chlorobenzoyl)-4-nitrophenyl]acetamide;hydrochloride
CID 175674074
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
(2-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236217
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone (CID 155934685) is (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone is CC(C)(CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)C(=S)N1CCCCC1.
What is the InChIKey of (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone?
The InChIKey is VNUFJJIQDCCUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-23(2,22(31)26-12-6-3-7-13-26)15-25-20-11-10-16(27(29)30)14-18(20)21(28)17-8-4-5-9-19(17)24/h4-5,8-11,14,25H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone?
(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone has a molecular weight of 460.00 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone is sourced from PubChem (CID 155934685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).