N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide

C16H15ClN2O3S — CID 86914869

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O3S/c1-18(16(20)11-3-6-14(23-2)7-4-11)10-12-9-13(19(21)22)5-8-15(12)17/h3-9H,10H2,1-2H3
InChIKeyQIKJDHOWODNGOZ-UHFFFAOYSA-N
MW350.83 g/mol
LogP4.24
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide (PubChem CID 86914869) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
PubChem CID86914869
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O3S/c1-18(16(20)11-3-6-14(23-2)7-4-11)10-12-9-13(19(21)22)5-8-15(12)17/h3-9H,10H2,1-2H3
InChIKeyQIKJDHOWODNGOZ-UHFFFAOYSA-N
XLogP4.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-[(2-chloro-5-nitrophenyl)methyl]-3-methoxy-N-methyl-4-propan-2-yloxybenzamide
CID 51268621
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 51298851
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 134016077
5-acetamido-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 18144110
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25471969

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide (CID 86914869) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide?
The InChIKey is QIKJDHOWODNGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-18(16(20)11-3-6-14(23-2)7-4-11)10-12-9-13(19(21)22)5-8-15(12)17/h3-9H,10H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide has a molecular weight of 350.83 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide is sourced from PubChem (CID 86914869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).