4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid

C29H33ClN2O3S — CID 58080228

IUPAC4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
SMILESCC(C)(C)S(=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C29H33ClN2O3S/c1-29(2,3)36(35)31-27(26-7-5-4-6-25(26)20-8-12-23(30)13-9-20)21-16-18-32(19-17-21)24-14-10-22(11-15-24)28(33)34/h4-15,21,27,31H,16-19H2,1-3H3,(H,33,34)/t27-,36?/m1/s1
InChIKeyHKRXPSUVWWULGJ-YEBNLHQGSA-N
MW525.11 g/mol
LogP6.71
Rot. Bonds7

About 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid

4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid (PubChem CID 58080228) has the molecular formula C29H33ClN2O3S and a molecular weight of 525.11 g/mol. Its IUPAC name is 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
PubChem CID58080228
Molecular FormulaC29H33ClN2O3S
Molecular Weight525.11 g/mol
Exact Mass524.19
IUPAC Name4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
SMILESCC(C)(C)S(=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C29H33ClN2O3S/c1-29(2,3)36(35)31-27(26-7-5-4-6-25(26)20-8-12-23(30)13-9-20)21-16-18-32(19-17-21)24-14-10-22(11-15-24)28(33)34/h4-15,21,27,31H,16-19H2,1-3H3,(H,33,34)/t27-,36?/m1/s1
InChIKeyHKRXPSUVWWULGJ-YEBNLHQGSA-N
XLogP6.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.11
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide
CID 56650673
4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 170102385
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
CID 131732793
ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
CID 86661881
4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329528
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
CID 58080141
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
CID 66723574
4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide
CID 170583909
2-[4-[(R)-[[(S)-tert-butylsulfinyl]amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 154199135
4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329954
1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid
CID 174145112

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid (CID 58080228) is 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid is CC(C)(C)S(=O)N[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is HKRXPSUVWWULGJ-YEBNLHQGSA-N. The full InChI is InChI=1S/C29H33ClN2O3S/c1-29(2,3)36(35)31-27(26-7-5-4-6-25(26)20-8-12-23(30)13-9-20)21-16-18-32(19-17-21)24-14-10-22(11-15-24)28(33)34/h4-15,21,27,31H,16-19H2,1-3H3,(H,33,34)/t27-,36?/m1/s1.
What are the key properties of 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid?
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 525.11 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 58080228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).