N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide

C18H22N2O5S — CID 11047095

IUPACN-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
SMILESCC(O)CCN(CCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-15(21)11-13-19(14-12-16-7-3-2-4-8-16)26(24,25)18-10-6-5-9-17(18)20(22)23/h2-10,15,21H,11-14H2,1H3
InChIKeyFNXYVDLVFNMONS-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.60
Rot. Bonds9

About N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide

N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 11047095) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
PubChem CID11047095
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
SMILESCC(O)CCN(CCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-15(21)11-13-19(14-12-16-7-3-2-4-8-16)26(24,25)18-10-6-5-9-17(18)20(22)23/h2-10,15,21H,11-14H2,1H3
InChIKeyFNXYVDLVFNMONS-UHFFFAOYSA-N
XLogP2.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895678
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 142437218

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide (CID 11047095) is N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide is CC(O)CCN(CCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is FNXYVDLVFNMONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-15(21)11-13-19(14-12-16-7-3-2-4-8-16)26(24,25)18-10-6-5-9-17(18)20(22)23/h2-10,15,21H,11-14H2,1H3.
What are the key properties of N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide?
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 11047095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).