N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide

C18H23N3O5S — CID 139919218

IUPACN-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide
SMILESNCCCCCN(OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N3O5S/c19-13-5-2-6-14-20(26-15-16-7-3-1-4-8-16)27(24,25)18-11-9-17(10-12-18)21(22)23/h1,3-4,7-12H,2,5-6,13-15,19H2
InChIKeyUKLVFGOVRNUPIS-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.85
Rot. Bonds11

About N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide

N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide (PubChem CID 139919218) has the molecular formula C18H23N3O5S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide
PubChem CID139919218
Molecular FormulaC18H23N3O5S
Molecular Weight393.46 g/mol
Exact Mass393.14
IUPAC NameN-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide
SMILESNCCCCCN(OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N3O5S/c19-13-5-2-6-14-20(26-15-16-7-3-1-4-8-16)27(24,25)18-11-9-17(10-12-18)21(22)23/h1,3-4,7-12H,2,5-6,13-15,19H2
InChIKeyUKLVFGOVRNUPIS-UHFFFAOYSA-N
XLogP2.85
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 23104465
N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
CID 24806422
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
CID 55687868
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide
CID 52921506

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide?
The IUPAC name of N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide (CID 139919218) is N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide.
What is the SMILES notation for N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide?
The canonical SMILES for N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide is NCCCCCN(OCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide?
The InChIKey is UKLVFGOVRNUPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c19-13-5-2-6-14-20(26-15-16-7-3-1-4-8-16)27(24,25)18-11-9-17(10-12-18)21(22)23/h1,3-4,7-12H,2,5-6,13-15,19H2.
What are the key properties of N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide?
N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide has a molecular weight of 393.46 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-4-nitro-N-phenylmethoxybenzenesulfonamide is sourced from PubChem (CID 139919218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).