N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide

C16H19N3O4S — CID 7891521

IUPACN-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)Cc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-12-6-4-5-7-13(12)11-18(3)24(22,23)14-8-9-15(17-2)16(10-14)19(20)21/h4-10,17H,11H2,1-3H3
InChIKeyHNINGELTVSQCRK-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.77
Rot. Bonds6

About N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide

N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 7891521) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID7891521
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)Cc2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-12-6-4-5-7-13(12)11-18(3)24(22,23)14-8-9-15(17-2)16(10-14)19(20)21/h4-10,17H,11H2,1-3H3
InChIKeyHNINGELTVSQCRK-UHFFFAOYSA-N
XLogP2.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 60779176
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
CID 31070038
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 115328805
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide (CID 7891521) is N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)N(C)Cc2ccccc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is HNINGELTVSQCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12-6-4-5-7-13(12)11-18(3)24(22,23)14-8-9-15(17-2)16(10-14)19(20)21/h4-10,17H,11H2,1-3H3.
What are the key properties of N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide?
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7891521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).