4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C23H28N4O4S — CID 31030423

IUPAC4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCN(Cc1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C23H28N4O4S/c1-26(18-8-3-2-4-9-18)14-17-7-5-6-10-19(17)25-22(28)15-32-21-12-11-16(23(24)29)13-20(21)27(30)31/h5-7,10-13,18H,2-4,8-9,14-15H2,1H3,(H2,24,29)(H,25,28)
InChIKeyCYWHUBAEAMOWQY-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.19
Rot. Bonds9

About 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 31030423) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID31030423
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCN(Cc1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C23H28N4O4S/c1-26(18-8-3-2-4-9-18)14-17-7-5-6-10-19(17)25-22(28)15-32-21-12-11-16(23(24)29)13-20(21)27(30)31/h5-7,10-13,18H,2-4,8-9,14-15H2,1H3,(H2,24,29)(H,25,28)
InChIKeyCYWHUBAEAMOWQY-UHFFFAOYSA-N
XLogP4.19
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.19
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'}

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Related Compounds

4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
N-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112810272
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(2-ethylsulfonylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55613668
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
CID 42996357
4-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55708109
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(2-fluorophenyl)sulfanylpropanamide
CID 52556439
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-phenylsulfanylpropanamide
CID 55527708
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 31030423) is 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CN(Cc1ccccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is CYWHUBAEAMOWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-26(18-8-3-2-4-9-18)14-17-7-5-6-10-19(17)25-22(28)15-32-21-12-11-16(23(24)29)13-20(21)27(30)31/h5-7,10-13,18H,2-4,8-9,14-15H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 456.57 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 31030423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).