N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide

C19H24N4O4S — CID 52501124

IUPACN-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@H]2CN(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-20-28(26,27)17-10-11-18(19(13-17)23(24)25)22-12-6-9-16(22)14-21(2)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-2H3/t16-/m0/s1
InChIKeyJADUHOOBBXAVMC-INIZCTEOSA-N
MW404.49 g/mol
LogP2.61
Rot. Bonds7

About N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide

N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 52501124) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID52501124
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@H]2CN(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N4O4S/c1-20-28(26,27)17-10-11-18(19(13-17)23(24)25)22-12-6-9-16(22)14-21(2)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-2H3/t16-/m0/s1
InChIKeyJADUHOOBBXAVMC-INIZCTEOSA-N
XLogP2.61
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.61
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

N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide (CID 52501124) is N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC[C@H]2CN(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is JADUHOOBBXAVMC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-20-28(26,27)17-10-11-18(19(13-17)23(24)25)22-12-6-9-16(22)14-21(2)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16,20H,6,9,12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide?
N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 52501124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).