4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide

C15H18N2O7S2 — CID 174190837

IUPAC4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10N2O4S.C7H8O3S/c1-9-15(13,14)6-7-3-2-4-8(5-7)10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,6H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyVVQFUWUFCQBEGI-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.89
Rot. Bonds5

About 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide

4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 174190837) has the molecular formula C15H18N2O7S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
PubChem CID174190837
Molecular FormulaC15H18N2O7S2
Molecular Weight402.45 g/mol
Exact Mass402.06
IUPAC Name4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H10N2O4S.C7H8O3S/c1-9-15(13,14)6-7-3-2-4-8(5-7)10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,6H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyVVQFUWUFCQBEGI-UHFFFAOYSA-N
XLogP1.89
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92677491
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
CID 43909414
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
3-nitrobenzenesulfonic acid
CID 7387
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
azane;3-nitrobenzenesulfonic acid
CID 158094440

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide (CID 174190837) is 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide is CNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is VVQFUWUFCQBEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S.C7H8O3S/c1-9-15(13,14)6-7-3-2-4-8(5-7)10(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,9H,6H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide?
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 174190837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).