N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline

C18H22N2O5S — CID 52764758

IUPACN,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline
SMILESCc1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-14-13-15(5-10-18(14)20(21)22)19(2)11-4-12-25-16-6-8-17(9-7-16)26(3,23)24/h5-10,13H,4,11-12H2,1-3H3
InChIKeyHXACPAAQHHIHIO-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.21
Rot. Bonds8

About N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline

N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline (PubChem CID 52764758) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline.

Molecular Properties

Compound NameN,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline
PubChem CID52764758
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC NameN,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline
SMILESCc1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O5S/c1-14-13-15(5-10-18(14)20(21)22)19(2)11-4-12-25-16-6-8-17(9-7-16)26(3,23)24/h5-10,13H,4,11-12H2,1-3H3
InChIKeyHXACPAAQHHIHIO-UHFFFAOYSA-N
XLogP3.21
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
1-[4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]-2-pyridinyl]ethanone
CID 86818090
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023524
5-amino-N,2-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]benzamide;hydrochloride
CID 120626191
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline?
The IUPAC name of N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline (CID 52764758) is N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline.
What is the SMILES notation for N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline?
The canonical SMILES for N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline is Cc1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline?
The InChIKey is HXACPAAQHHIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-14-13-15(5-10-18(14)20(21)22)19(2)11-4-12-25-16-6-8-17(9-7-16)26(3,23)24/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline?
N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline has a molecular weight of 378.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]-4-nitroaniline is sourced from PubChem (CID 52764758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).