N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide

C18H21ClN2O6S2 — CID 31391193

IUPACN-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1C
InChIInChI=1S/C18H21ClN2O6S2/c1-10-11(2)13(4)18(14(5)12(10)3)29(26,27)20(6)28(24,25)15-7-8-16(19)17(9-15)21(22)23/h7-9H,1-6H3
InChIKeyCAQPLTKOXKVFOS-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.80
Rot. Bonds5

About N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide

N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide (PubChem CID 31391193) has the molecular formula C18H21ClN2O6S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
PubChem CID31391193
Molecular FormulaC18H21ClN2O6S2
Molecular Weight460.96 g/mol
Exact Mass460.05
IUPAC NameN-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1C
InChIInChI=1S/C18H21ClN2O6S2/c1-10-11(2)13(4)18(14(5)12(10)3)29(26,27)20(6)28(24,25)15-7-8-16(19)17(9-15)21(22)23/h7-9H,1-6H3
InChIKeyCAQPLTKOXKVFOS-UHFFFAOYSA-N
XLogP3.80
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.80
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

methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
CID 46633491
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82736615
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline
CID 54220333

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide (CID 31391193) is N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide?
The InChIKey is CAQPLTKOXKVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6S2/c1-10-11(2)13(4)18(14(5)12(10)3)29(26,27)20(6)28(24,25)15-7-8-16(19)17(9-15)21(22)23/h7-9H,1-6H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide?
N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide has a molecular weight of 460.96 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide is sourced from PubChem (CID 31391193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).