2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile

C20H21N3O5S — CID 9108698

IUPAC2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(CC#N)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H21N3O5S/c1-15-3-2-12-22(14-15)29(26,27)18-8-9-20(19(13-18)23(24)25)28-17-6-4-16(5-7-17)10-11-21/h4-9,13,15H,2-3,10,12,14H2,1H3/t15-/m1/s1
InChIKeyORXMQEAZMWDBRF-OAHLLOKOSA-N
MW415.47 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile

2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile (PubChem CID 9108698) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
PubChem CID9108698
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(CC#N)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H21N3O5S/c1-15-3-2-12-22(14-15)29(26,27)18-8-9-20(19(13-18)23(24)25)28-17-6-4-16(5-7-17)10-11-21/h4-9,13,15H,2-3,10,12,14H2,1H3/t15-/m1/s1
InChIKeyORXMQEAZMWDBRF-OAHLLOKOSA-N
XLogP3.87
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
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 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile 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
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile (CID 9108698) is 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile is C[C@@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(CC#N)cc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile?
The InChIKey is ORXMQEAZMWDBRF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-15-3-2-12-22(14-15)29(26,27)18-8-9-20(19(13-18)23(24)25)28-17-6-4-16(5-7-17)10-11-21/h4-9,13,15H,2-3,10,12,14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile?
2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile has a molecular weight of 415.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile is sourced from PubChem (CID 9108698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).