N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide

C22H21ClN2O5S — CID 22205488

IUPACN-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-15(2)11-16-3-9-22(10-4-16)31(28,29)24-18-12-19(25(26)27)14-21(13-18)30-20-7-5-17(23)6-8-20/h3-10,12-15,24H,11H2,1-2H3
InChIKeyIIJASQRQJIKQDJ-UHFFFAOYSA-N
MW460.94 g/mol
LogP6.04
Rot. Bonds8

About N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 22205488) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID22205488
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC NameN-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-15(2)11-16-3-9-22(10-4-16)31(28,29)24-18-12-19(25(26)27)14-21(13-18)30-20-7-5-17(23)6-8-20/h3-10,12-15,24H,11H2,1-2H3
InChIKeyIIJASQRQJIKQDJ-UHFFFAOYSA-N
XLogP6.04
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-ethoxybenzenesulfonamide
CID 22205482
4-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]benzenesulfonamide
CID 169371299
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2,4-difluorobenzenesulfonamide
CID 22205497
N-[3-(4-chlorophenoxy)-5-nitrophenyl]thiophene-2-sulfonamide
CID 22205504
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 169371120
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
N-(4-methyl-3-nitrophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22775049
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608688
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide (CID 22205488) is N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is IIJASQRQJIKQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-15(2)11-16-3-9-22(10-4-16)31(28,29)24-18-12-19(25(26)27)14-21(13-18)30-20-7-5-17(23)6-8-20/h3-10,12-15,24H,11H2,1-2H3.
What are the key properties of N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 460.94 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)-5-nitrophenyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 22205488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).