N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide

C18H20F2N2O2S — CID 171714596

IUPACN-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide
SMILESC=C(C)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1
InChIKeyUBWQUDPTHTZTJA-SFHVURJKSA-N
MW366.43 g/mol
LogP3.32
Rot. Bonds6

About N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide

N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide (PubChem CID 171714596) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide
PubChem CID171714596
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC NameN-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide
SMILESC=C(C)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1
InChIKeyUBWQUDPTHTZTJA-SFHVURJKSA-N
XLogP3.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide (CID 171714596) is N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide is C=C(C)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide?
The InChIKey is UBWQUDPTHTZTJA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1.
What are the key properties of N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide?
N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide has a molecular weight of 366.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 171714596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).