N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C23H29N3O5S — CID 22462213

IUPACN-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O5S/c27-23(20-14-13-18-9-3-4-10-19(18)17-20)24-15-7-1-2-8-16-25-32(30,31)22-12-6-5-11-21(22)26(28)29/h3-6,9-12,20,25H,1-2,7-8,13-17H2,(H,24,27)
InChIKeyOCJWJVGLCJGMQU-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.35
Rot. Bonds11

About N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 22462213) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID22462213
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O5S/c27-23(20-14-13-18-9-3-4-10-19(18)17-20)24-15-7-1-2-8-16-25-32(30,31)22-12-6-5-11-21(22)26(28)29/h3-6,9-12,20,25H,1-2,7-8,13-17H2,(H,24,27)
InChIKeyOCJWJVGLCJGMQU-UHFFFAOYSA-N
XLogP3.35
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 22462213) is N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCc2ccccc2C1.
What is the InChIKey of N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is OCJWJVGLCJGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c27-23(20-14-13-18-9-3-4-10-19(18)17-20)24-15-7-1-2-8-16-25-32(30,31)22-12-6-5-11-21(22)26(28)29/h3-6,9-12,20,25H,1-2,7-8,13-17H2,(H,24,27).
What are the key properties of N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-nitrophenyl)sulfonylamino]hexyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 22462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).