N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide

C23H23N3O3S — CID 44580702

IUPACN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H23N3O3S/c1-16-8-13-22(30-21-7-5-4-6-18(21)15-25(2)3)20(14-16)24-23(27)17-9-11-19(12-10-17)26(28)29/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyPWVMDDIYWPUTLR-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.37
Rot. Bonds7

About N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide

N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide (PubChem CID 44580702) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide
PubChem CID44580702
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H23N3O3S/c1-16-8-13-22(30-21-7-5-4-6-18(21)15-25(2)3)20(14-16)24-23(27)17-9-11-19(12-10-17)26(28)29/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyPWVMDDIYWPUTLR-UHFFFAOYSA-N
XLogP5.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.37
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

(4-nitrophenyl)(10H-phenothiazin-10-yl)methanone
CID 3112604
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(4-fluorophenyl)thio]-3-nitrobenzamide
CID 4095323
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
N-[4-(11H-Dibenzo[b,f][1,4]thiazepine-10-carbonyl)-phenyl]-2-methyl-benzamide
CID 15307988
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383399
N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383416
5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383424
5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383426
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide (CID 44580702) is N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide is Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide?
The InChIKey is PWVMDDIYWPUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16-8-13-22(30-21-7-5-4-6-18(21)15-25(2)3)20(14-16)24-23(27)17-9-11-19(12-10-17)26(28)29/h4-14H,15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide?
N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide has a molecular weight of 421.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 44580702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).