4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide

C28H30ClN3O4S — CID 42708135

IUPAC4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(CCCN2CCOCC2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-21-3-10-26(11-4-21)37-27-12-9-25(32(34)35)19-23(27)20-31(14-2-13-30-15-17-36-18-16-30)28(33)22-5-7-24(29)8-6-22/h3-12,19H,2,13-18,20H2,1H3
InChIKeyVFTIQRSLXHFDDE-UHFFFAOYSA-N
MW540.09 g/mol
LogP6.07
Rot. Bonds10

About 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 42708135) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID42708135
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(CCCN2CCOCC2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-21-3-10-26(11-4-21)37-27-12-9-25(32(34)35)19-23(27)20-31(14-2-13-30-15-17-36-18-16-30)28(33)22-5-7-24(29)8-6-22/h3-12,19H,2,13-18,20H2,1H3
InChIKeyVFTIQRSLXHFDDE-UHFFFAOYSA-N
XLogP6.07
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 56.07
H-Bond Donors ≤ 50
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-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]benzamide
CID 42709174
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 42809096
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
2-chloro-N-[(9-ethylcarbazol-3-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 42701344
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 4135000
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 78799293
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
N-(1-benzylpiperidin-4-yl)-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]thiophene-2-carboxamide
CID 42709176
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 29073169
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
N-[(1-methylpyrrol-2-yl)methyl]-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 1060482

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 42708135) is 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc(Sc2ccc([N+](=O)[O-])cc2CN(CCCN2CCOCC2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is VFTIQRSLXHFDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-21-3-10-26(11-4-21)37-27-12-9-25(32(34)35)19-23(27)20-31(14-2-13-30-15-17-36-18-16-30)28(33)22-5-7-24(29)8-6-22/h3-12,19H,2,13-18,20H2,1H3.
What are the key properties of 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide?
4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 540.09 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 42708135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).