N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide

C16H18N2O4S — CID 2951716

IUPACN-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4S/c1-13(2)17(12-14-7-4-3-5-8-14)23(21,22)16-10-6-9-15(11-16)18(19)20/h3-11,13H,12H2,1-2H3
InChIKeyLHRNLGZPRCLPCN-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.19
Rot. Bonds6

About N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide

N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 2951716) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID2951716
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4S/c1-13(2)17(12-14-7-4-3-5-8-14)23(21,22)16-10-6-9-15(11-16)18(19)20/h3-11,13H,12H2,1-2H3
InChIKeyLHRNLGZPRCLPCN-UHFFFAOYSA-N
XLogP3.19
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-benzyl-N-[(3S,4S)-4-[benzyl-(4-nitrophenyl)sulfonylamino]pyrrolidin-3-yl]-3-nitrobenzenesulfonamide
CID 137348224
N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
N-benzyl-2-methyl-N-propan-2-yl-3H-benzimidazole-5-sulfonamide
CID 110760148
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
CID 21075502
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
1-benzyl-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 110950742

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 2951716) is N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LHRNLGZPRCLPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-13(2)17(12-14-7-4-3-5-8-14)23(21,22)16-10-6-9-15(11-16)18(19)20/h3-11,13H,12H2,1-2H3.
What are the key properties of N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2951716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).