N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide

C20H23ClN2O5 — CID 118988706

IUPACN-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@H](CO)CCCCNC(=O)c1cccc(O)c1O)c1ccccc1Cl
InChIInChI=1S/C20H23ClN2O5/c21-16-9-2-1-7-14(16)20(28)23-13(12-24)6-3-4-11-22-19(27)15-8-5-10-17(25)18(15)26/h1-2,5,7-10,13,24-26H,3-4,6,11-12H2,(H,22,27)(H,23,28)/t13-/m0/s1
InChIKeyIDQRKRPNAVEOFX-ZDUSSCGKSA-N
MW406.87 g/mol
LogP2.44
Rot. Bonds9

About N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide

N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide (PubChem CID 118988706) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide
PubChem CID118988706
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC NameN-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@H](CO)CCCCNC(=O)c1cccc(O)c1O)c1ccccc1Cl
InChIInChI=1S/C20H23ClN2O5/c21-16-9-2-1-7-14(16)20(28)23-13(12-24)6-3-4-11-22-19(27)15-8-5-10-17(25)18(15)26/h1-2,5,7-10,13,24-26H,3-4,6,11-12H2,(H,22,27)(H,23,28)/t13-/m0/s1
InChIKeyIDQRKRPNAVEOFX-ZDUSSCGKSA-N
XLogP2.44
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-N-[1-hydroxy-6-[(2-hydroxybenzoyl)amino]hexan-2-yl]benzamide
CID 163133324
2-hydroxy-N-[(5S)-6-hydroxy-5-[(2-hydroxybenzoyl)amino]hexyl]benzamide
CID 118988697
N-[6-[(2-fluoro-6-hydroxybenzoyl)amino]-1-hydroxyhexan-2-yl]-2,3-dihydroxybenzamide
CID 163126979
2,3-dihydroxy-N-[(2S)-1-hydroxy-6-[(2-hydroxy-3-methoxybenzoyl)amino]hexan-2-yl]benzamide
CID 139584659
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288
2-chloro-N-(4-chlorobutyl)benzamide
CID 106845467
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
N-(1,7-diaminoheptan-2-yl)-2,3-dihydroxybenzamide
CID 56991372
N-[(2R)-1,7-diaminoheptan-2-yl]-2,3-dihydroxybenzamide
CID 54203752
2-chloro-N-undecylbenzamide
CID 3373978
4-[(2-chlorobenzoyl)amino]butanoate
CID 7024884

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide (CID 118988706) is N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide is O=C(N[C@H](CO)CCCCNC(=O)c1cccc(O)c1O)c1ccccc1Cl.
What is the InChIKey of N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide?
The InChIKey is IDQRKRPNAVEOFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c21-16-9-2-1-7-14(16)20(28)23-13(12-24)6-3-4-11-22-19(27)15-8-5-10-17(25)18(15)26/h1-2,5,7-10,13,24-26H,3-4,6,11-12H2,(H,22,27)(H,23,28)/t13-/m0/s1.
What are the key properties of N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide?
N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide has a molecular weight of 406.87 g/mol, XLogP of 2.44, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[(2-chlorobenzoyl)amino]-6-hydroxyhexyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 118988706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).