N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline

C15H15ClN2O4S — CID 133393071

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
SMILESCN(Cc1cccc(Cl)c1)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O4S/c1-17(10-11-5-3-6-12(16)9-11)13-7-4-8-14(23(2,21)22)15(13)18(19)20/h3-9H,10H2,1-2H3
InChIKeyYRTZGPYEZGGWGX-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.29
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline

N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393071) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
PubChem CID133393071
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
SMILESCN(Cc1cccc(Cl)c1)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O4S/c1-17(10-11-5-3-6-12(16)9-11)13-7-4-8-14(23(2,21)22)15(13)18(19)20/h3-9H,10H2,1-2H3
InChIKeyYRTZGPYEZGGWGX-UHFFFAOYSA-N
XLogP3.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.29
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

2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
N-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 141467047
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
3-chloro-1-N-[(3-chlorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 104834227
N-[(3-chlorophenyl)methyl]-N-(2-methylphenyl)methanesulfonamide
CID 838647
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706
1-(2,5-dichlorophenyl)sulfanyl-3-methylsulfonyl-2-nitrobenzene
CID 133393038

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline (CID 133393071) is N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline is CN(Cc1cccc(Cl)c1)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline?
The InChIKey is YRTZGPYEZGGWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-17(10-11-5-3-6-12(16)9-11)13-7-4-8-14(23(2,21)22)15(13)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline?
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline has a molecular weight of 354.82 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).