4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide

C15H21N5O5S — CID 166238142

IUPAC4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)c2cn(C(C)C)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O5S/c1-10(2)19-9-14(16-18-19)15(3,4)17-26(23,24)13-7-6-11(25-5)8-12(13)20(21)22/h6-10,17H,1-5H3
InChIKeyQQHMEYYVVVLGBY-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.99
Rot. Bonds7

About 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide

4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide (PubChem CID 166238142) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide
PubChem CID166238142
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)(C)c2cn(C(C)C)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O5S/c1-10(2)19-9-14(16-18-19)15(3,4)17-26(23,24)13-7-6-11(25-5)8-12(13)20(21)22/h6-10,17H,1-5H3
InChIKeyQQHMEYYVVVLGBY-UHFFFAOYSA-N
XLogP1.99
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
2-[1-(4-methoxy-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998717
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide (CID 166238142) is 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)(C)c2cn(C(C)C)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is QQHMEYYVVVLGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-10(2)19-9-14(16-18-19)15(3,4)17-26(23,24)13-7-6-11(25-5)8-12(13)20(21)22/h6-10,17H,1-5H3.
What are the key properties of 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide?
4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 383.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-[2-(1-propan-2-yltriazol-4-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 166238142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).