6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide

C27H34N4O5S — CID 155512401

IUPAC6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
InChIInChI=1S/C27H34N4O5S/c1-30(2)24-15-9-14-23-22(24)13-10-16-25(23)37(35,36)31(18-8-4-7-17-26(32)29-34)20-27(33)28-19-21-11-5-3-6-12-21/h3,5-6,9-16,34H,4,7-8,17-20H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyMZVLQECJCSSXJD-UHFFFAOYSA-N
MW526.66 g/mol
LogP3.28
Rot. Bonds13

About 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide

6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide (PubChem CID 155512401) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide
PubChem CID155512401
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
InChIInChI=1S/C27H34N4O5S/c1-30(2)24-15-9-14-23-22(24)13-10-16-25(23)37(35,36)31(18-8-4-7-17-26(32)29-34)20-27(33)28-19-21-11-5-3-6-12-21/h3,5-6,9-16,34H,4,7-8,17-20H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyMZVLQECJCSSXJD-UHFFFAOYSA-N
XLogP3.28
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide (CID 155512401) is 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide is CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12.
What is the InChIKey of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?
The InChIKey is MZVLQECJCSSXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-30(2)24-15-9-14-23-22(24)13-10-16-25(23)37(35,36)31(18-8-4-7-17-26(32)29-34)20-27(33)28-19-21-11-5-3-6-12-21/h3,5-6,9-16,34H,4,7-8,17-20H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide?
6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide has a molecular weight of 526.66 g/mol, XLogP of 3.28, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(benzylamino)-2-oxoethyl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 155512401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).