3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide

C17H19ClN2O6S2 — CID 55556491

IUPAC3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN2O6S2/c1-11-16(18)9-15(10-17(11)20(21)22)28(25,26)19(3)12(2)13-5-7-14(8-6-13)27(4,23)24/h5-10,12H,1-4H3
InChIKeyQCAJKYLGNAZOJN-UHFFFAOYSA-N
MW446.93 g/mol
LogP3.34
Rot. Bonds6

About 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide

3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide (PubChem CID 55556491) has the molecular formula C17H19ClN2O6S2 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
PubChem CID55556491
Molecular FormulaC17H19ClN2O6S2
Molecular Weight446.93 g/mol
Exact Mass446.04
IUPAC Name3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN2O6S2/c1-11-16(18)9-15(10-17(11)20(21)22)28(25,26)19(3)12(2)13-5-7-14(8-6-13)27(4,23)24/h5-10,12H,1-4H3
InChIKeyQCAJKYLGNAZOJN-UHFFFAOYSA-N
XLogP3.34
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.34
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'}

Analyze 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
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-phenylbenzenesulfonamide
CID 8512046
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
5-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thiophene-2-sulfonamide
CID 55556486
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 55556490
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide (CID 55556491) is 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N(C)C(C)c2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is QCAJKYLGNAZOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S2/c1-11-16(18)9-15(10-17(11)20(21)22)28(25,26)19(3)12(2)13-5-7-14(8-6-13)27(4,23)24/h5-10,12H,1-4H3.
What are the key properties of 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide?
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 446.93 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 55556491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).