N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide

C17H20N2O4S — CID 100520801

IUPACN-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
SMILESCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S/c1-4-18(15-10-8-14(9-11-15)13(2)3)24(22,23)17-7-5-6-16(12-17)19(20)21/h5-13H,4H2,1-3H3
InChIKeyQEHASHKXVPWWGG-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.93
Rot. Bonds6

About N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide

N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide (PubChem CID 100520801) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
PubChem CID100520801
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
SMILESCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O4S/c1-4-18(15-10-8-14(9-11-15)13(2)3)24(22,23)17-7-5-6-16(12-17)19(20)21/h5-13H,4H2,1-3H3
InChIKeyQEHASHKXVPWWGG-UHFFFAOYSA-N
XLogP3.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide
CID 100521520
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
3-nitrobenzenesulfonate;(4-propan-2-ylphenyl)iodanium
CID 159399081
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669
N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
CID 100522809
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide?
The IUPAC name of N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide (CID 100520801) is N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide is CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide?
The InChIKey is QEHASHKXVPWWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-18(15-10-8-14(9-11-15)13(2)3)24(22,23)17-7-5-6-16(12-17)19(20)21/h5-13H,4H2,1-3H3.
What are the key properties of N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide?
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 100520801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).