(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide

C19H20BrF3N2O4S — CID 66918503

IUPAC(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
SMILESCCO[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H20BrF3N2O4S/c1-2-29-15-9-12(8-13(15)17(26)25-18(10-24)5-6-18)30(27,28)16-4-3-11(20)7-14(16)19(21,22)23/h3-4,7,12-13,15H,2,5-6,8-9H2,1H3,(H,25,26)/t12-,13+,15+/m1/s1
InChIKeyXQCNSGCASCOBOR-IPYPFGDCSA-N
MW509.34 g/mol
LogP3.60
Rot. Bonds6

About (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide

(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide (PubChem CID 66918503) has the molecular formula C19H20BrF3N2O4S and a molecular weight of 509.34 g/mol. Its IUPAC name is (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
PubChem CID66918503
Molecular FormulaC19H20BrF3N2O4S
Molecular Weight509.34 g/mol
Exact Mass508.03
IUPAC Name(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
SMILESCCO[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H20BrF3N2O4S/c1-2-29-15-9-12(8-13(15)17(26)25-18(10-24)5-6-18)30(27,28)16-4-3-11(20)7-14(16)19(21,22)23/h3-4,7,12-13,15H,2,5-6,8-9H2,1H3,(H,25,26)/t12-,13+,15+/m1/s1
InChIKeyXQCNSGCASCOBOR-IPYPFGDCSA-N
XLogP3.60
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide (CID 66918503) is (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide is CCO[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide?
The InChIKey is XQCNSGCASCOBOR-IPYPFGDCSA-N. The full InChI is InChI=1S/C19H20BrF3N2O4S/c1-2-29-15-9-12(8-13(15)17(26)25-18(10-24)5-6-18)30(27,28)16-4-3-11(20)7-14(16)19(21,22)23/h3-4,7,12-13,15H,2,5-6,8-9H2,1H3,(H,25,26)/t12-,13+,15+/m1/s1.
What are the key properties of (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide?
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide has a molecular weight of 509.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide is sourced from PubChem (CID 66918503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).