4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate

C20H19NO6S-2 — CID 2123695

IUPAC4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N2CCC([C@@H](C(=O)[O-])c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21NO6S/c22-19(23)16-6-8-17(9-7-16)28(26,27)21-12-10-15(11-13-21)18(20(24)25)14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,22,23)(H,24,25)/p-2/t18-/m0/s1
InChIKeyHKOHIFQHESNCCF-SFHVURJKSA-L
MW401.44 g/mol
LogP-0.02
Rot. Bonds6

About 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate

4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 2123695) has the molecular formula C20H19NO6S-2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID2123695
Molecular FormulaC20H19NO6S-2
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)N2CCC([C@@H](C(=O)[O-])c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21NO6S/c22-19(23)16-6-8-17(9-7-16)28(26,27)21-12-10-15(11-13-21)18(20(24)25)14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,22,23)(H,24,25)/p-2/t18-/m0/s1
InChIKeyHKOHIFQHESNCCF-SFHVURJKSA-L
XLogP-0.02
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-phenyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 7059174
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 7536036
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099
N-[2-[1-(benzenesulfonyl)piperidin-4-yl]-1-phenylethyl]-4-chlorobenzamide
CID 137373352
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
4-[4-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 2052107
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 41081879
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
(4-benzhydrylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 1033393
cyclopropyl-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110412122

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate (CID 2123695) is 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate is O=C([O-])c1ccc(S(=O)(=O)N2CCC([C@@H](C(=O)[O-])c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is HKOHIFQHESNCCF-SFHVURJKSA-L. The full InChI is InChI=1S/C20H21NO6S/c22-19(23)16-6-8-17(9-7-16)28(26,27)21-12-10-15(11-13-21)18(20(24)25)14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,22,23)(H,24,25)/p-2/t18-/m0/s1.
What are the key properties of 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate?
4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 401.44 g/mol, XLogP of -0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-carboxylato(phenyl)methyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2123695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).