(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

C18H20ClN3O6S — CID 100522918

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H20ClN3O6S/c1-4-17(18(23)20-16-11-13(22(24)25)7-10-15(16)19)28-14-8-5-12(6-9-14)21(2)29(3,26)27/h5-11,17H,4H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyBFQZOPGFRFEJSM-KRWDZBQOSA-N
MW441.89 g/mol
LogP3.44
Rot. Bonds8

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 100522918) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID100522918
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H20ClN3O6S/c1-4-17(18(23)20-16-11-13(22(24)25)7-10-15(16)19)28-14-8-5-12(6-9-14)21(2)29(3,26)27/h5-11,17H,4H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyBFQZOPGFRFEJSM-KRWDZBQOSA-N
XLogP3.44
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide 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

2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-5-nitrophenyl)butanamide
CID 133199760
N-(2-methoxy-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133209812
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)butanamide
CID 133186860
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133160336
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
CID 100612839
N-(3-chloro-2-methylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133184207
(2R)-N-(2-chloro-5-nitrophenyl)-2-(2-methylphenoxy)butanamide
CID 92684102
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100766309
N-(2-fluorophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162052
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-naphthalen-1-ylbutanamide
CID 100641347
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(4-propan-2-yloxyphenyl)butanamide
CID 133161996

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 100522918) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The InChIKey is BFQZOPGFRFEJSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-4-17(18(23)20-16-11-13(22(24)25)7-10-15(16)19)28-14-8-5-12(6-9-14)21(2)29(3,26)27/h5-11,17H,4H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 441.89 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is sourced from PubChem (CID 100522918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).