4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide

C19H23N3O6S2 — CID 26978988

IUPAC4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O6S2/c1-14-7-9-17(13-18(14)22(23)24)29(25,26)20-16-8-6-15(2)19(12-16)30(27,28)21-10-4-3-5-11-21/h6-9,12-13,20H,3-5,10-11H2,1-2H3
InChIKeyFJQVFWKDTPMXQB-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.19
Rot. Bonds6

About 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide

4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 26978988) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
PubChem CID26978988
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC Name4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O6S2/c1-14-7-9-17(13-18(14)22(23)24)29(25,26)20-16-8-6-15(2)19(12-16)30(27,28)21-10-4-3-5-11-21/h6-9,12-13,20H,3-5,10-11H2,1-2H3
InChIKeyFJQVFWKDTPMXQB-UHFFFAOYSA-N
XLogP3.19
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 4831846
2,3,5,6-tetramethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3914905
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3263059
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713260
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 39739377
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
4-(2-methoxyethoxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 30867486
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-chloro-2-nitrobenzamide
CID 26774161
4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 100696551

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide (CID 26978988) is 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is FJQVFWKDTPMXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-14-7-9-17(13-18(14)22(23)24)29(25,26)20-16-8-6-15(2)19(12-16)30(27,28)21-10-4-3-5-11-21/h6-9,12-13,20H,3-5,10-11H2,1-2H3.
What are the key properties of 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 453.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26978988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).