N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide

C18H22N2O5S — CID 100540982

IUPACN-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H22N2O5S/c1-5-19(15-8-10-17(11-9-15)25-13(2)3)26(23,24)18-12-16(20(21)22)7-6-14(18)4/h6-13H,5H2,1-4H3
InChIKeyKZIFAUKMZYIODJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.91
Rot. Bonds7

About N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide

N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide (PubChem CID 100540982) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
PubChem CID100540982
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C18H22N2O5S/c1-5-19(15-8-10-17(11-9-15)25-13(2)3)26(23,24)18-12-16(20(21)22)7-6-14(18)4/h6-13H,5H2,1-4H3
InChIKeyKZIFAUKMZYIODJ-UHFFFAOYSA-N
XLogP3.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
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-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100541333
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
2-(diethylamino)ethyl 2-methyl-5-nitrobenzenesulfonate
CID 2244180

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The IUPAC name of N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide (CID 100540982) is N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide is CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The InChIKey is KZIFAUKMZYIODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-5-19(15-8-10-17(11-9-15)25-13(2)3)26(23,24)18-12-16(20(21)22)7-6-14(18)4/h6-13H,5H2,1-4H3.
What are the key properties of N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide is sourced from PubChem (CID 100540982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).