N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

C17H21N3O6S2 — CID 46633654

IUPACN,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C17H21N3O6S2/c1-11-9-15(20(21)22)10-17(12(11)2)28(25,26)19(4)13(3)14-5-7-16(8-6-14)27(18,23)24/h5-10,13H,1-4H3,(H2,18,23,24)
InChIKeyMYEGETLJHHFDGB-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.24
Rot. Bonds6

About N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 46633654) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID46633654
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC NameN,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C17H21N3O6S2/c1-11-9-15(20(21)22)10-17(12(11)2)28(25,26)19(4)13(3)14-5-7-16(8-6-14)27(18,23)24/h5-10,13H,1-4H3,(H2,18,23,24)
InChIKeyMYEGETLJHHFDGB-UHFFFAOYSA-N
XLogP2.24
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 39984820
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889
2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 30964005
N-(3-amino-4-methylpentyl)-N,2,3-trimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119992357
4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide
CID 30963940
2-methoxy-N,5-dimethyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 8801941
4-(2-methoxyethoxy)-N,3-dimethyl-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 55639511
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648
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,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 46633654) is N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is MYEGETLJHHFDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-11-9-15(20(21)22)10-17(12(11)2)28(25,26)19(4)13(3)14-5-7-16(8-6-14)27(18,23)24/h5-10,13H,1-4H3,(H2,18,23,24).
What are the key properties of N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 427.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 46633654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).