2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile

C17H24F3N3O3S — CID 67468373

IUPAC2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
SMILESCC[C@@](NS(=O)(=O)NC(C)(C)C)(c1ccccc1F)C(F)(F)COCC#N
InChIInChI=1S/C17H24F3N3O3S/c1-5-16(13-8-6-7-9-14(13)18,17(19,20)12-26-11-10-21)23-27(24,25)22-15(2,3)4/h6-9,22-23H,5,11-12H2,1-4H3/t16-/m1/s1
InChIKeyVXCIKVOAHFSFAZ-MRXNPFEDSA-N
MW407.46 g/mol
LogP2.83
Rot. Bonds9

About 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile

2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile (PubChem CID 67468373) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
PubChem CID67468373
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
SMILESCC[C@@](NS(=O)(=O)NC(C)(C)C)(c1ccccc1F)C(F)(F)COCC#N
InChIInChI=1S/C17H24F3N3O3S/c1-5-16(13-8-6-7-9-14(13)18,17(19,20)12-26-11-10-21)23-27(24,25)22-15(2,3)4/h6-9,22-23H,5,11-12H2,1-4H3/t16-/m1/s1
InChIKeyVXCIKVOAHFSFAZ-MRXNPFEDSA-N
XLogP2.83
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3,5-difluorophenyl)-4-[(E)-pent-1-enyl]oxathiazolidine 2,2-dioxide
CID 134968155
4-Methyl-4-phenyloxathiazinane 2,2-dioxide
CID 122549075
N-[4-(3-fluorophenyl)oxan-4-yl]piperidine-1-sulfonamide
CID 72120374
(2R,3R)-3-fluoro-2-(2-fluorophenyl)-4-(isocyanomethoxy)butan-2-amine
CID 58563103
2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
CID 58563153
4-(2,4-Difluorophenyl)oxan-4-amine
CID 63220130
4-(2,5-Difluorophenyl)oxan-4-amine
CID 63220131
2-[3-Amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
CID 67465846
N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 67467172
(R)-N-[(2R,3R)-4-(cyanomethoxy)-3-fluoro-2-(2-fluorophenyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 67467173
2-[(2R,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile
CID 67467505
2-[(2S,3R)-3-amino-2-fluoro-3-(2-fluorophenyl)butoxy]acetonitrile
CID 67467507

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
The IUPAC name of 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile (CID 67468373) is 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile.
What is the SMILES notation for 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
The canonical SMILES for 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile is CC[C@@](NS(=O)(=O)NC(C)(C)C)(c1ccccc1F)C(F)(F)COCC#N.
What is the InChIKey of 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
The InChIKey is VXCIKVOAHFSFAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-5-16(13-8-6-7-9-14(13)18,17(19,20)12-26-11-10-21)23-27(24,25)22-15(2,3)4/h6-9,22-23H,5,11-12H2,1-4H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile has a molecular weight of 407.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(tert-butylsulfamoylamino)-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile is sourced from PubChem (CID 67468373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).