N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide

C17H20N2O4S — CID 92677491

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCc1ccc(C)c([C@H](C)NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O4S/c1-12-7-8-13(2)17(9-12)14(3)18-24(22,23)11-15-5-4-6-16(10-15)19(20)21/h4-10,14,18H,11H2,1-3H3/t14-/m0/s1
InChIKeyGPBUKVMUVZEVPP-AWEZNQCLSA-N
MW348.42 g/mol
LogP3.39
Rot. Bonds6

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 92677491) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
PubChem CID92677491
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
SMILESCc1ccc(C)c([C@H](C)NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H20N2O4S/c1-12-7-8-13(2)17(9-12)14(3)18-24(22,23)11-15-5-4-6-16(10-15)19(20)21/h4-10,14,18H,11H2,1-3H3/t14-/m0/s1
InChIKeyGPBUKVMUVZEVPP-AWEZNQCLSA-N
XLogP3.39
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
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-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38020360
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
CID 75431498
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide (CID 92677491) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide is Cc1ccc(C)c([C@H](C)NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is GPBUKVMUVZEVPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-7-8-13(2)17(9-12)14(3)18-24(22,23)11-15-5-4-6-16(10-15)19(20)21/h4-10,14,18H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 92677491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).