N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide

C17H22ClN3O7 — CID 142307544

IUPACN-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
SMILESO=CNCCCCC(NC(=O)c1cccc(NC(=O)C(O)(O)O)c1)C(=O)CCl
InChIInChI=1S/C17H22ClN3O7/c18-9-14(23)13(6-1-2-7-19-10-22)21-15(24)11-4-3-5-12(8-11)20-16(25)17(26,27)28/h3-5,8,10,13,26-28H,1-2,6-7,9H2,(H,19,22)(H,20,25)(H,21,24)
InChIKeyGRYPOKSSUQELSK-UHFFFAOYSA-N
MW415.83 g/mol
LogP-0.92
Rot. Bonds12

About N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide

N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide (PubChem CID 142307544) has the molecular formula C17H22ClN3O7 and a molecular weight of 415.83 g/mol. Its IUPAC name is N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide.

Molecular Properties

Compound NameN-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
PubChem CID142307544
Molecular FormulaC17H22ClN3O7
Molecular Weight415.83 g/mol
Exact Mass415.11
IUPAC NameN-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
SMILESO=CNCCCCC(NC(=O)c1cccc(NC(=O)C(O)(O)O)c1)C(=O)CCl
InChIInChI=1S/C17H22ClN3O7/c18-9-14(23)13(6-1-2-7-19-10-22)21-15(24)11-4-3-5-12(8-11)20-16(25)17(26,27)28/h3-5,8,10,13,26-28H,1-2,6-7,9H2,(H,19,22)(H,20,25)(H,21,24)
InChIKeyGRYPOKSSUQELSK-UHFFFAOYSA-N
XLogP-0.92
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.83
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,6-difluorophenoxy)-7-formamido-2-oxoheptan-3-yl]-3-[(2,2,2-trihydroxyacetyl)amino]benzamide
CID 134356492
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-methylbenzamide
CID 63678627
N-(3-formamidopropyl)-3-(2-hydroxypropan-2-yl)benzamide
CID 110486069
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
CID 159497647
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
N-propan-2-yl-3-(2,2,3,3-tetrafluoropropanoylamino)benzamide
CID 103732776
(2S)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]hexanoic acid
CID 120614324
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
The IUPAC name of N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide (CID 142307544) is N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide.
What is the SMILES notation for N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
The canonical SMILES for N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide is O=CNCCCCC(NC(=O)c1cccc(NC(=O)C(O)(O)O)c1)C(=O)CCl.
What is the InChIKey of N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
The InChIKey is GRYPOKSSUQELSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O7/c18-9-14(23)13(6-1-2-7-19-10-22)21-15(24)11-4-3-5-12(8-11)20-16(25)17(26,27)28/h3-5,8,10,13,26-28H,1-2,6-7,9H2,(H,19,22)(H,20,25)(H,21,24).
What are the key properties of N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide?
N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide has a molecular weight of 415.83 g/mol, XLogP of -0.92, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-7-formamido-2-oxoheptan-3-yl)-3-[(2,2,2-trihydroxyacetyl)amino]benzamide is sourced from PubChem (CID 142307544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).