N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide

C16H21F2NO3S — CID 97010806

IUPACN-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide
SMILESO=S(=O)(CC[C@H]1CCCO1)N[C@H](c1cc(F)ccc1F)C1CC1
InChIInChI=1S/C16H21F2NO3S/c17-12-5-6-15(18)14(10-12)16(11-3-4-11)19-23(20,21)9-7-13-2-1-8-22-13/h5-6,10-11,13,16,19H,1-4,7-9H2/t13-,16+/m1/s1
InChIKeyRNDOGYGVHILRDH-CJNGLKHVSA-N
MW345.41 g/mol
LogP2.90
Rot. Bonds7

About N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide

N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide (PubChem CID 97010806) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide
PubChem CID97010806
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC NameN-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide
SMILESO=S(=O)(CC[C@H]1CCCO1)N[C@H](c1cc(F)ccc1F)C1CC1
InChIInChI=1S/C16H21F2NO3S/c17-12-5-6-15(18)14(10-12)16(11-3-4-11)19-23(20,21)9-7-13-2-1-8-22-13/h5-6,10-11,13,16,19H,1-4,7-9H2/t13-,16+/m1/s1
InChIKeyRNDOGYGVHILRDH-CJNGLKHVSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclopropyl-(2,5-difluorophenyl)methyl]-3-(oxolan-2-yl)propanamide
CID 71993437
[1-(2,5-difluorophenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105219360
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065
methyl (2S)-2-(2,5-difluorophenyl)-2-[3-[(2R)-oxolan-2-yl]propanoylamino]acetate
CID 95383404
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
CID 81185902
1-(2,5-difluorophenyl)-2-(oxolan-2-ylmethoxy)ethanamine
CID 45283478
2-(2,5-difluorophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61048778
N-[(2,5-difluorophenyl)-(oxolan-2-yl)methyl]ethanamine
CID 43490214
N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-2-[(2R)-oxolan-2-yl]ethanesulfonamide
CID 129424141
N-[cyclopropyl-(2,5-difluorophenyl)methyl]oxan-4-amine
CID 84589355
2-[[cyclopropyl-(2,5-difluorophenyl)methyl]amino]acetonitrile
CID 84598890
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide?
The IUPAC name of N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide (CID 97010806) is N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide is O=S(=O)(CC[C@H]1CCCO1)N[C@H](c1cc(F)ccc1F)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide?
The InChIKey is RNDOGYGVHILRDH-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c17-12-5-6-15(18)14(10-12)16(11-3-4-11)19-23(20,21)9-7-13-2-1-8-22-13/h5-6,10-11,13,16,19H,1-4,7-9H2/t13-,16+/m1/s1.
What are the key properties of N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide?
N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide has a molecular weight of 345.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(2,5-difluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide is sourced from PubChem (CID 97010806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).