2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile

C16H17Cl2N3O3S — CID 30879579

IUPAC2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H17Cl2N3O3S/c1-15(11-16(15,17)18)14(22)20-6-8-21(9-7-20)25(23,24)13-5-3-2-4-12(13)10-19/h2-5H,6-9,11H2,1H3/t15-/m1/s1
InChIKeyWFOZTHPRLFDNHL-OAHLLOKOSA-N
MW402.30 g/mol
LogP1.98
Rot. Bonds3

About 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 30879579) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID30879579
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC Name2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1(Cl)Cl
InChIInChI=1S/C16H17Cl2N3O3S/c1-15(11-16(15,17)18)14(22)20-6-8-21(9-7-20)25(23,24)13-5-3-2-4-12(13)10-19/h2-5H,6-9,11H2,1H3/t15-/m1/s1
InChIKeyWFOZTHPRLFDNHL-OAHLLOKOSA-N
XLogP1.98
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110805398
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46587183
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 30879579) is 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile is C[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1(Cl)Cl.
What is the InChIKey of 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WFOZTHPRLFDNHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-15(11-16(15,17)18)14(22)20-6-8-21(9-7-20)25(23,24)13-5-3-2-4-12(13)10-19/h2-5H,6-9,11H2,1H3/t15-/m1/s1.
What are the key properties of 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 402.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 30879579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).