3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

C16H18ClN3O6S2 — CID 46820889

IUPAC3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN3O6S2/c1-10-15(17)8-14(9-16(10)20(21)22)28(25,26)19(3)11(2)12-4-6-13(7-5-12)27(18,23)24/h4-9,11H,1-3H3,(H2,18,23,24)
InChIKeyGNTBTQXDDOHANN-UHFFFAOYSA-N
MW447.92 g/mol
LogP2.59
Rot. Bonds6

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

3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 46820889) has the molecular formula C16H18ClN3O6S2 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID46820889
Molecular FormulaC16H18ClN3O6S2
Molecular Weight447.92 g/mol
Exact Mass447.03
IUPAC Name3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN3O6S2/c1-10-15(17)8-14(9-16(10)20(21)22)28(25,26)19(3)11(2)12-4-6-13(7-5-12)27(18,23)24/h4-9,11H,1-3H3,(H2,18,23,24)
InChIKeyGNTBTQXDDOHANN-UHFFFAOYSA-N
XLogP2.59
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.59
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

3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N,2,3-trimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46633654
2,5-dichloro-N,3,6-trimethyl-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 30964005
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
4-N,4-N-diethyl-1-N-methyl-1-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]benzene-1,4-disulfonamide
CID 30963940
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
N,2,3-trimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 42947469
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 46820889) is 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is GNTBTQXDDOHANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O6S2/c1-10-15(17)8-14(9-16(10)20(21)22)28(25,26)19(3)11(2)12-4-6-13(7-5-12)27(18,23)24/h4-9,11H,1-3H3,(H2,18,23,24).
What are the key properties of 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 447.92 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 46820889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).