4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide

C21H26N2O4S — CID 9227332

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NOCc3ccccc3)cc2)C1
InChIInChI=1S/C21H26N2O4S/c1-16-12-17(2)14-23(13-16)28(25,26)20-10-8-19(9-11-20)21(24)22-27-15-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyHXEMOMZMHSLRIE-IAGOWNOFSA-N
MW402.52 g/mol
LogP3.21
Rot. Bonds6

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide (PubChem CID 9227332) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
PubChem CID9227332
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NOCc3ccccc3)cc2)C1
InChIInChI=1S/C21H26N2O4S/c1-16-12-17(2)14-23(13-16)28(25,26)20-10-8-19(9-11-20)21(24)22-27-15-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyHXEMOMZMHSLRIE-IAGOWNOFSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
methyl 2-[benzyl-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]acetate
CID 55816943
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300374
N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide
CID 55549044
N-[(2S)-1-aminopropan-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 120508573
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-pentan-3-ylbenzamide
CID 2623059
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55614368

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide (CID 9227332) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NOCc3ccccc3)cc2)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide?
The InChIKey is HXEMOMZMHSLRIE-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-12-17(2)14-23(13-16)28(25,26)20-10-8-19(9-11-20)21(24)22-27-15-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide is sourced from PubChem (CID 9227332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).