3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide

C26H31Cl2N3O3S — CID 131981393

IUPAC3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide
SMILES[H]N=S(=O)(NC(=O)c1ccc(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c(C2CC2)c1)C1CC1
InChIInChI=1S/C26H31Cl2N3O3S/c27-21-11-18(12-22(28)14-21)15-31-9-7-17(8-10-31)16-34-25-6-3-20(13-24(25)19-1-2-19)26(32)30-35(29,33)23-4-5-23/h3,6,11-14,17,19,23H,1-2,4-5,7-10,15-16H2,(H2,29,30,32,33)
InChIKeyLIRLZHRQQXUMLR-UHFFFAOYSA-N
MW536.53 g/mol
LogP6.02
Rot. Bonds9

About 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide

3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide (PubChem CID 131981393) has the molecular formula C26H31Cl2N3O3S and a molecular weight of 536.53 g/mol. Its IUPAC name is 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide
PubChem CID131981393
Molecular FormulaC26H31Cl2N3O3S
Molecular Weight536.53 g/mol
Exact Mass535.15
IUPAC Name3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide
SMILES[H]N=S(=O)(NC(=O)c1ccc(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c(C2CC2)c1)C1CC1
InChIInChI=1S/C26H31Cl2N3O3S/c27-21-11-18(12-22(28)14-21)15-31-9-7-17(8-10-31)16-34-25-6-3-20(13-24(25)19-1-2-19)26(32)30-35(29,33)23-4-5-23/h3,6,11-14,17,19,23H,1-2,4-5,7-10,15-16H2,(H2,29,30,32,33)
InChIKeyLIRLZHRQQXUMLR-UHFFFAOYSA-N
XLogP6.02
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111314
4-[[1-[(3-chloro-5-cyclopropyloxyphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 122700254
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
3-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;sulfane
CID 160980254
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzamide
CID 144850725
4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(R)-(3,5-dichlorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;5-cyclopropyl-4-[[1-[(S)-(3,5-dichlorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 162067376
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583
4-[[1-[(4-chloro-3-fluorophenyl)methyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118111189

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide?
The IUPAC name of 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide (CID 131981393) is 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide.
What is the SMILES notation for 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide?
The canonical SMILES for 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide is [H]N=S(=O)(NC(=O)c1ccc(OCC2CCN(Cc3cc(Cl)cc(Cl)c3)CC2)c(C2CC2)c1)C1CC1.
What is the InChIKey of 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide?
The InChIKey is LIRLZHRQQXUMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O3S/c27-21-11-18(12-22(28)14-21)15-31-9-7-17(8-10-31)16-34-25-6-3-20(13-24(25)19-1-2-19)26(32)30-35(29,33)23-4-5-23/h3,6,11-14,17,19,23H,1-2,4-5,7-10,15-16H2,(H2,29,30,32,33).
What are the key properties of 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide?
3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide has a molecular weight of 536.53 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(cyclopropylsulfonimidoyl)-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]benzamide is sourced from PubChem (CID 131981393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).