N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide

C26H34IN3O5S — CID 69045688

IUPACN-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(C(I)c3ccccc3)CC2)ccc1OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H34IN3O5S/c1-34-24-18-20(8-9-23(24)35-22-12-16-30(17-13-22)36(2,32)33)26(31)28-21-10-14-29(15-11-21)25(27)19-6-4-3-5-7-19/h3-9,18,21-22,25H,10-17H2,1-2H3,(H,28,31)
InChIKeyKWUCRGGCVLRGNN-UHFFFAOYSA-N
MW627.55 g/mol
LogP3.83
Rot. Bonds8

About N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide

N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide (PubChem CID 69045688) has the molecular formula C26H34IN3O5S and a molecular weight of 627.55 g/mol. Its IUPAC name is N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
PubChem CID69045688
Molecular FormulaC26H34IN3O5S
Molecular Weight627.55 g/mol
Exact Mass627.13
IUPAC NameN-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
SMILESCOc1cc(C(=O)NC2CCN(C(I)c3ccccc3)CC2)ccc1OC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H34IN3O5S/c1-34-24-18-20(8-9-23(24)35-22-12-16-30(17-13-22)36(2,32)33)26(31)28-21-10-14-29(15-11-21)25(27)19-6-4-3-5-7-19/h3-9,18,21-22,25H,10-17H2,1-2H3,(H,28,31)
InChIKeyKWUCRGGCVLRGNN-UHFFFAOYSA-N
XLogP3.83
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 5017279
3,5-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 163363376
N-cyclopropyl-4-methoxy-3-[1-(3-phenylbutyl)piperidin-4-yl]oxybenzamide
CID 45232215
3-(1-benzylpiperidin-4-yl)oxy-N-[1-[iodo(phenyl)methyl]piperidin-4-yl]benzamide
CID 69045875
3-(1-cyclobutylpiperidin-4-yl)oxy-N-cyclopropyl-4-methoxybenzamide
CID 42120029
4-methoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999639
4-[1-(2,2-diphenylethyl)piperidin-4-yl]oxy-3-methoxy-N-propylbenzamide
CID 45488988
3-methoxy-4-propan-2-yloxy-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 55695101
4-(1-cyclopentylpiperidin-4-yl)oxy-3-methoxy-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 154900150
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
3-methyl-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 3218769
3,4-dimethoxy-N-[1-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]piperidin-4-yl]benzamide
CID 93290995

Frequently Asked Questions

What is the IUPAC name of N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
The IUPAC name of N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide (CID 69045688) is N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide is COc1cc(C(=O)NC2CCN(C(I)c3ccccc3)CC2)ccc1OC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
The InChIKey is KWUCRGGCVLRGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34IN3O5S/c1-34-24-18-20(8-9-23(24)35-22-12-16-30(17-13-22)36(2,32)33)26(31)28-21-10-14-29(15-11-21)25(27)19-6-4-3-5-7-19/h3-9,18,21-22,25H,10-17H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide?
N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide has a molecular weight of 627.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[iodo(phenyl)methyl]piperidin-4-yl]-3-methoxy-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 69045688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).