3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide

C25H37N3O3S2 — CID 167702336

IUPAC3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1N[C@H](CCN1CCC(OC(C)C)CC1)CSc1ccccc1
InChIInChI=1S/C25H37N3O3S2/c1-19(2)31-22-12-15-28(16-13-22)14-11-21(18-32-23-7-5-4-6-8-23)27-25-10-9-24(17-20(25)3)33(26,29)30/h4-10,17,19,21-22,27H,11-16,18H2,1-3H3,(H2,26,29,30)/t21-/m1/s1
InChIKeyYOULKYMFODFCGW-OAQYLSRUSA-N
MW491.72 g/mol
LogP4.49
Rot. Bonds11

About 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide

3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide (PubChem CID 167702336) has the molecular formula C25H37N3O3S2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
PubChem CID167702336
Molecular FormulaC25H37N3O3S2
Molecular Weight491.72 g/mol
Exact Mass491.23
IUPAC Name3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1N[C@H](CCN1CCC(OC(C)C)CC1)CSc1ccccc1
InChIInChI=1S/C25H37N3O3S2/c1-19(2)31-22-12-15-28(16-13-22)14-11-21(18-32-23-7-5-4-6-8-23)27-25-10-9-24(17-20(25)3)33(26,29)30/h4-10,17,19,21-22,27H,11-16,18H2,1-3H3,(H2,26,29,30)/t21-/m1/s1
InChIKeyYOULKYMFODFCGW-OAQYLSRUSA-N
XLogP4.49
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
CID 122436091
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184
4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155100965
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-methoxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 167614136
4-[[(2R)-4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 66723495
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
CID 88850633
2-nitro-4-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]benzenesulfonamide
CID 141287900

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide (CID 167702336) is 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide is Cc1cc(S(N)(=O)=O)ccc1N[C@H](CCN1CCC(OC(C)C)CC1)CSc1ccccc1.
What is the InChIKey of 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide?
The InChIKey is YOULKYMFODFCGW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H37N3O3S2/c1-19(2)31-22-12-15-28(16-13-22)14-11-21(18-32-23-7-5-4-6-8-23)27-25-10-9-24(17-20(25)3)33(26,29)30/h4-10,17,19,21-22,27H,11-16,18H2,1-3H3,(H2,26,29,30)/t21-/m1/s1.
What are the key properties of 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide?
3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide has a molecular weight of 491.72 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167702336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).