N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide

C20H20Cl2N2O3S — CID 108561636

IUPACN-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)N1CCC(NC(=O)c2ccccc2S)CC1
InChIInChI=1S/C20H20Cl2N2O3S/c1-27-18-15(22)7-6-14(21)17(18)20(26)24-10-8-12(9-11-24)23-19(25)13-4-2-3-5-16(13)28/h2-7,12,28H,8-11H2,1H3,(H,23,25)
InChIKeyBUNDKTHHMXUPQP-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.33
Rot. Bonds4

About N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide

N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide (PubChem CID 108561636) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
PubChem CID108561636
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC NameN-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)N1CCC(NC(=O)c2ccccc2S)CC1
InChIInChI=1S/C20H20Cl2N2O3S/c1-27-18-15(22)7-6-14(21)17(18)20(26)24-10-8-12(9-11-24)23-19(25)13-4-2-3-5-16(13)28/h2-7,12,28H,8-11H2,1H3,(H,23,25)
InChIKeyBUNDKTHHMXUPQP-UHFFFAOYSA-N
XLogP4.33
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-4-fluorobenzamide
CID 108559370
2,6-dimethoxy-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108549795
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554674
N-[1-(2-methoxyacetyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554750
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554659
3,6-dichloro-2-methoxy-N-(1-propanoylpiperidin-4-yl)benzamide
CID 108566391
N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108561553
methyl 4-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
2-chloro-N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108550866
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554761
2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate
CID 108561614

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
The IUPAC name of N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide (CID 108561636) is N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
The canonical SMILES for N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide is COc1c(Cl)ccc(Cl)c1C(=O)N1CCC(NC(=O)c2ccccc2S)CC1.
What is the InChIKey of N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
The InChIKey is BUNDKTHHMXUPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c1-27-18-15(22)7-6-14(21)17(18)20(26)24-10-8-12(9-11-24)23-19(25)13-4-2-3-5-16(13)28/h2-7,12,28H,8-11H2,1H3,(H,23,25).
What are the key properties of N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide?
N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide has a molecular weight of 439.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,6-dichloro-2-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 108561636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).