N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide

C17H20N2O6S2 — CID 39984820

IUPACN,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20N2O6S2/c1-12-5-8-15(19(20)21)11-17(12)27(24,25)18(3)13(2)14-6-9-16(10-7-14)26(4,22)23/h5-11,13H,1-4H3/t13-/m1/s1
InChIKeyYVGGAFCSBJINBI-CYBMUJFWSA-N
MW412.49 g/mol
LogP2.69
Rot. Bonds6

About N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide

N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide (PubChem CID 39984820) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
PubChem CID39984820
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC NameN,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H20N2O6S2/c1-12-5-8-15(19(20)21)11-17(12)27(24,25)18(3)13(2)14-6-9-16(10-7-14)26(4,22)23/h5-11,13H,1-4H3/t13-/m1/s1
InChIKeyYVGGAFCSBJINBI-CYBMUJFWSA-N
XLogP2.69
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 42947469
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 119991911
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 55556490
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzamide
CID 55974409
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide (CID 39984820) is N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is YVGGAFCSBJINBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c1-12-5-8-15(19(20)21)11-17(12)27(24,25)18(3)13(2)14-6-9-16(10-7-14)26(4,22)23/h5-11,13H,1-4H3/t13-/m1/s1.
What are the key properties of N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 39984820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).