N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide

C23H24N2O5S — CID 47087301

IUPACN-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1ccccc1CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O5S/c1-18(16-20-12-6-8-14-22(20)30-2)24(17-19-10-4-3-5-11-19)31(28,29)23-15-9-7-13-21(23)25(26)27/h3-15,18H,16-17H2,1-2H3
InChIKeyRPMCMBOMLTUZAE-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.43
Rot. Bonds9

About N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide

N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 47087301) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID47087301
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC NameN-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1ccccc1CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O5S/c1-18(16-20-12-6-8-14-22(20)30-2)24(17-19-10-4-3-5-11-19)31(28,29)23-15-9-7-13-21(23)25(26)27/h3-15,18H,16-17H2,1-2H3
InChIKeyRPMCMBOMLTUZAE-UHFFFAOYSA-N
XLogP4.43
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
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-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 71713662
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide (CID 47087301) is N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide is COc1ccccc1CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is RPMCMBOMLTUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-18(16-20-12-6-8-14-22(20)30-2)24(17-19-10-4-3-5-11-19)31(28,29)23-15-9-7-13-21(23)25(26)27/h3-15,18H,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 47087301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).