(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine

C18H18F2N2O5S — CID 9195993

IUPAC(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H18F2N2O5S/c1-12-3-2-8-21(11-12)28(25,26)14-5-7-18(17(10-14)22(23)24)27-13-4-6-15(19)16(20)9-13/h4-7,9-10,12H,2-3,8,11H2,1H3/t12-/m0/s1
InChIKeyAILAUDRAMLZGJF-LBPRGKRZSA-N
MW412.41 g/mol
LogP4.09
Rot. Bonds5

About (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine

(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine (PubChem CID 9195993) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
PubChem CID9195993
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H18F2N2O5S/c1-12-3-2-8-21(11-12)28(25,26)14-5-7-18(17(10-14)22(23)24)27-13-4-6-15(19)16(20)9-13/h4-7,9-10,12H,2-3,8,11H2,1H3/t12-/m0/s1
InChIKeyAILAUDRAMLZGJF-LBPRGKRZSA-N
XLogP4.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.09
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'}

Analyze (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine 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

(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
CID 9108698
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine (CID 9195993) is (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine is C[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(F)c(F)c3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The InChIKey is AILAUDRAMLZGJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-12-3-2-8-21(11-12)28(25,26)14-5-7-18(17(10-14)22(23)24)27-13-4-6-15(19)16(20)9-13/h4-7,9-10,12H,2-3,8,11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine has a molecular weight of 412.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 9195993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).