N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide

C18H23N3O4S — CID 2796754

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4S/c1-14(2)20(13-15-9-11-16(12-10-15)19(3)4)26(24,25)18-8-6-5-7-17(18)21(22)23/h5-12,14H,13H2,1-4H3
InChIKeyIZNWWJSDAWZMNF-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.26
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 2796754) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID2796754
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4S/c1-14(2)20(13-15-9-11-16(12-10-15)19(3)4)26(24,25)18-8-6-5-7-17(18)21(22)23/h5-12,14H,13H2,1-4H3
InChIKeyIZNWWJSDAWZMNF-UHFFFAOYSA-N
XLogP3.26
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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

(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
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
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600
N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-ylmethanesulfonamide
CID 23732403

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide (CID 2796754) is N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is IZNWWJSDAWZMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-14(2)20(13-15-9-11-16(12-10-15)19(3)4)26(24,25)18-8-6-5-7-17(18)21(22)23/h5-12,14H,13H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2796754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).