N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide

C17H20N2O5S — CID 121112304

IUPACN-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCC(CCO)c2ccccc2)c1
InChIInChI=1S/C17H20N2O5S/c20-12-10-15(14-5-2-1-3-6-14)9-11-18-25(23,24)17-8-4-7-16(13-17)19(21)22/h1-8,13,15,18,20H,9-12H2
InChIKeyOOJIVHJJRHINSV-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.43
Rot. Bonds9

About N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide

N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide (PubChem CID 121112304) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
PubChem CID121112304
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCC(CCO)c2ccccc2)c1
InChIInChI=1S/C17H20N2O5S/c20-12-10-15(14-5-2-1-3-6-14)9-11-18-25(23,24)17-8-4-7-16(13-17)19(21)22/h1-8,13,15,18,20H,9-12H2
InChIKeyOOJIVHJJRHINSV-UHFFFAOYSA-N
XLogP2.43
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597
N-[(3S)-5-hydroxy-3-phenylpentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99872886
3-nitro-N-octylbenzenesulfonamide
CID 19681347
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
CID 96542928
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538
[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8879908
N-(5-hydroxy-3-phenylpentyl)ethanesulfonamide
CID 121112259

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide (CID 121112304) is N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCC(CCO)c2ccccc2)c1.
What is the InChIKey of N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide?
The InChIKey is OOJIVHJJRHINSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-12-10-15(14-5-2-1-3-6-14)9-11-18-25(23,24)17-8-4-7-16(13-17)19(21)22/h1-8,13,15,18,20H,9-12H2.
What are the key properties of N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide?
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121112304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).