4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide

C22H22N2O3S2 — CID 18206826

IUPAC4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
SMILESCSc1ccc(C(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O3S2/c1-16-8-10-19(29-16)15-23(13-12-17-6-4-3-5-7-17)22(25)18-9-11-21(28-2)20(14-18)24(26)27/h3-11,14H,12-13,15H2,1-2H3
InChIKeyHRNPMEKMPBWZDG-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.57
Rot. Bonds8

About 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide

4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide (PubChem CID 18206826) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
PubChem CID18206826
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
SMILESCSc1ccc(C(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O3S2/c1-16-8-10-19(29-16)15-23(13-12-17-6-4-3-5-7-17)22(25)18-9-11-21(28-2)20(14-18)24(26)27/h3-11,14H,12-13,15H2,1-2H3
InChIKeyHRNPMEKMPBWZDG-UHFFFAOYSA-N
XLogP5.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
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-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
3-cyano-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)benzamide
CID 7995051
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 4573457
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650
5-chloro-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
CID 47061813
(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 18286259
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24586586
N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
CID 120887038

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide (CID 18206826) is 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide is CSc1ccc(C(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is HRNPMEKMPBWZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-16-8-10-19(29-16)15-23(13-12-17-6-4-3-5-7-17)22(25)18-9-11-21(28-2)20(14-18)24(26)27/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide?
4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 426.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 18206826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).