N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide

C20H23NO6S — CID 75529516

IUPACN-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide
SMILESCS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NC(=O)c3ccccc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H23NO6S/c1-28(25,26)16-9-7-15(8-10-16)27-12-14-11-17(19(23)18(14)22)21-20(24)13-5-3-2-4-6-13/h2-10,14,17-19,22-23H,11-12H2,1H3,(H,21,24)/t14-,17-,18-,19+/m1/s1
InChIKeyGSPRLTDNNDHTJT-AXUOBQJMSA-N
MW405.47 g/mol
LogP1.01
Rot. Bonds6

About N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide

N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide (PubChem CID 75529516) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide
PubChem CID75529516
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC NameN-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide
SMILESCS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NC(=O)c3ccccc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H23NO6S/c1-28(25,26)16-9-7-15(8-10-16)27-12-14-11-17(19(23)18(14)22)21-20(24)13-5-3-2-4-6-13/h2-10,14,17-19,22-23H,11-12H2,1H3,(H,21,24)/t14-,17-,18-,19+/m1/s1
InChIKeyGSPRLTDNNDHTJT-AXUOBQJMSA-N
XLogP1.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide?
The IUPAC name of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide (CID 75529516) is N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide is CS(=O)(=O)c1ccc(OC[C@H]2C[C@@H](NC(=O)c3ccccc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide?
The InChIKey is GSPRLTDNNDHTJT-AXUOBQJMSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-28(25,26)16-9-7-15(8-10-16)27-12-14-11-17(19(23)18(14)22)21-20(24)13-5-3-2-4-6-13/h2-10,14,17-19,22-23H,11-12H2,1H3,(H,21,24)/t14-,17-,18-,19+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide?
N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide has a molecular weight of 405.47 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-methylsulfonylphenoxy)methyl]cyclopentyl]benzamide is sourced from PubChem (CID 75529516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).