2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide

C19H25N3O4S — CID 56541434

IUPAC2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)(C)NC(C)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-14-17(22(23)24)11-8-12-18(14)27(25,26)20-13-19(3,4)21-15(2)16-9-6-5-7-10-16/h5-12,15,20-21H,13H2,1-4H3
InChIKeyVHSLKCXFQSUESV-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.31
Rot. Bonds8

About 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide

2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide (PubChem CID 56541434) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
PubChem CID56541434
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)(C)NC(C)c1ccccc1
InChIInChI=1S/C19H25N3O4S/c1-14-17(22(23)24)11-8-12-18(14)27(25,26)20-13-19(3,4)21-15(2)16-9-6-5-7-10-16/h5-12,15,20-21H,13H2,1-4H3
InChIKeyVHSLKCXFQSUESV-UHFFFAOYSA-N
XLogP3.31
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.31
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-[2-methyl-2-(1-phenylethylamino)propyl]-2-methylsulfonylbenzenesulfonamide
CID 56541430
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
4-ethyl-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541912
2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide
CID 97002285
2-methyl-1-N-(4-methyl-5-nitro-2-pyridinyl)-2-N-(1-phenylethyl)propane-1,2-diamine
CID 133329292
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide (CID 56541434) is 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCC(C)(C)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide?
The InChIKey is VHSLKCXFQSUESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-14-17(22(23)24)11-8-12-18(14)27(25,26)20-13-19(3,4)21-15(2)16-9-6-5-7-10-16/h5-12,15,20-21H,13H2,1-4H3.
What are the key properties of 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide?
2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide has a molecular weight of 391.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 56541434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).