3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide

C14H17Cl2NO7 — CID 168895977

IUPAC3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C14H17Cl2NO7/c1-24-13-7(16)3-2-6(15)10(13)14(23)17-4-8(19)11(21)12(22)9(20)5-18/h2-3,5,8-9,11-12,19-22H,4H2,1H3,(H,17,23)/t8-,9+,11-,12-/m1/s1
InChIKeyZGHUJXHFECTUKW-RBLKWDMZSA-N
MW382.20 g/mol
LogP-0.63
Rot. Bonds8

About 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide

3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide (PubChem CID 168895977) has the molecular formula C14H17Cl2NO7 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide.

Molecular Properties

Compound Name3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide
PubChem CID168895977
Molecular FormulaC14H17Cl2NO7
Molecular Weight382.20 g/mol
Exact Mass381.04
IUPAC Name3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C14H17Cl2NO7/c1-24-13-7(16)3-2-6(15)10(13)14(23)17-4-8(19)11(21)12(22)9(20)5-18/h2-3,5,8-9,11-12,19-22H,4H2,1H3,(H,17,23)/t8-,9+,11-,12-/m1/s1
InChIKeyZGHUJXHFECTUKW-RBLKWDMZSA-N
XLogP-0.63
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 112502933
3,6-dichloro-2-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzamide
CID 110403154
3,6-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 110287800
[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate
CID 168895904
N-[2-[(3,6-dichloro-2-methoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108574475
2-[(3,6-dichloro-2-methoxybenzoyl)amino]oxyacetic acid
CID 14097342
3,6-dichloro-N-[2-[[4-(dimethylamino)benzoyl]amino]ethyl]-2-methoxybenzamide
CID 108574925
3,6-dichloro-2-methoxy-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573757
3,6-dichloro-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-methoxybenzamide
CID 108572251
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
2-acetyl-4-chloro-3-methoxybenzaldehyde
CID 171002186
3,6-dichloro-2-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 110443046

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide?
The IUPAC name of 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide (CID 168895977) is 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide.
What is the SMILES notation for 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide?
The canonical SMILES for 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide is COc1c(Cl)ccc(Cl)c1C(=O)NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide?
The InChIKey is ZGHUJXHFECTUKW-RBLKWDMZSA-N. The full InChI is InChI=1S/C14H17Cl2NO7/c1-24-13-7(16)3-2-6(15)10(13)14(23)17-4-8(19)11(21)12(22)9(20)5-18/h2-3,5,8-9,11-12,19-22H,4H2,1H3,(H,17,23)/t8-,9+,11-,12-/m1/s1.
What are the key properties of 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide?
3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide has a molecular weight of 382.20 g/mol, XLogP of -0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxy-N-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]benzamide is sourced from PubChem (CID 168895977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).