N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide

C19H22N2O3S — CID 112837362

IUPACN-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
SMILESCSc1ccc(C(=O)N(C)CCCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O3S/c1-20(13-7-6-10-15-8-4-3-5-9-15)19(22)16-11-12-18(25-2)17(14-16)21(23)24/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3
InChIKeyKGASPPHPNXJRKT-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.41
Rot. Bonds8

About N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide

N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide (PubChem CID 112837362) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
PubChem CID112837362
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
SMILESCSc1ccc(C(=O)N(C)CCCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O3S/c1-20(13-7-6-10-15-8-4-3-5-9-15)19(22)16-11-12-18(25-2)17(14-16)21(23)24/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3
InChIKeyKGASPPHPNXJRKT-UHFFFAOYSA-N
XLogP4.41
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 18206826
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 18115430
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
4-hydrazinyl-N-methyl-3-nitro-N-pentylbenzamide
CID 62241366
3-amino-N-methyl-N-(4-phenylbutyl)benzamide;hydrochloride
CID 119733712

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide?
The IUPAC name of N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide (CID 112837362) is N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide?
The canonical SMILES for N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide is CSc1ccc(C(=O)N(C)CCCCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide?
The InChIKey is KGASPPHPNXJRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-20(13-7-6-10-15-8-4-3-5-9-15)19(22)16-11-12-18(25-2)17(14-16)21(23)24/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide?
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide has a molecular weight of 358.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 112837362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).