trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide

C17H18ClF3N2O4S — CID 87204752

IUPACtrans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
SMILESCC(Oc1ccc(S(=O)(=O)[C@H]2CC[C@H](C(=O)NCC#N)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H18ClF3N2O4S/c1-10(17(19,20)21)27-12-3-5-15(14(18)9-12)28(25,26)13-4-2-11(8-13)16(24)23-7-6-22/h3,5,9-11,13H,2,4,7-8H2,1H3,(H,23,24)/t10?,11-,13-/m0/s1
InChIKeySKOHPPKAPVJQFO-KUNJKIHDSA-N
MW438.86 g/mol
LogP3.25
Rot. Bonds6

About trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide

trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide (PubChem CID 87204752) has the molecular formula C17H18ClF3N2O4S and a molecular weight of 438.86 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
PubChem CID87204752
Molecular FormulaC17H18ClF3N2O4S
Molecular Weight438.86 g/mol
Exact Mass438.06
IUPAC Nametrans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide
SMILESCC(Oc1ccc(S(=O)(=O)[C@H]2CC[C@H](C(=O)NCC#N)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C17H18ClF3N2O4S/c1-10(17(19,20)21)27-12-3-5-15(14(18)9-12)28(25,26)13-4-2-11(8-13)16(24)23-7-6-22/h3,5,9-11,13H,2,4,7-8H2,1H3,(H,23,24)/t10?,11-,13-/m0/s1
InChIKeySKOHPPKAPVJQFO-KUNJKIHDSA-N
XLogP3.25
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide (CID 87204752) is trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide is CC(Oc1ccc(S(=O)(=O)[C@H]2CC[C@H](C(=O)NCC#N)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
The InChIKey is SKOHPPKAPVJQFO-KUNJKIHDSA-N. The full InChI is InChI=1S/C17H18ClF3N2O4S/c1-10(17(19,20)21)27-12-3-5-15(14(18)9-12)28(25,26)13-4-2-11(8-13)16(24)23-7-6-22/h3,5,9-11,13H,2,4,7-8H2,1H3,(H,23,24)/t10?,11-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide?
trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide has a molecular weight of 438.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(cyanomethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 87204752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).