trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

C19H21ClFN3O5S — CID 88972596

IUPACtrans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)c(Cl)c2)CC1C(=O)N1CCOCC1
InChIInChI=1S/C19H21ClFN3O5S/c20-16-11-12(1-2-17(16)21)30(27,28)13-9-14(18(25)23-4-3-22)15(10-13)19(26)24-5-7-29-8-6-24/h1-2,11,13-15H,4-10H2,(H,23,25)/t13-,14-,15?/m1/s1
InChIKeyYCIJACKUTYFPRA-GRKKQISMSA-N
MW457.91 g/mol
LogP1.15
Rot. Bonds5

About trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide

trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (PubChem CID 88972596) has the molecular formula C19H21ClFN3O5S and a molecular weight of 457.91 g/mol. Its IUPAC name is trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
PubChem CID88972596
Molecular FormulaC19H21ClFN3O5S
Molecular Weight457.91 g/mol
Exact Mass457.09
IUPAC Nametrans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)c(Cl)c2)CC1C(=O)N1CCOCC1
InChIInChI=1S/C19H21ClFN3O5S/c20-16-11-12(1-2-17(16)21)30(27,28)13-9-14(18(25)23-4-3-22)15(10-13)19(26)24-5-7-29-8-6-24/h1-2,11,13-15H,4-10H2,(H,23,25)/t13-,14-,15?/m1/s1
InChIKeyYCIJACKUTYFPRA-GRKKQISMSA-N
XLogP1.15
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide (CID 88972596) is trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)c(Cl)c2)CC1C(=O)N1CCOCC1.
What is the InChIKey of trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
The InChIKey is YCIJACKUTYFPRA-GRKKQISMSA-N. The full InChI is InChI=1S/C19H21ClFN3O5S/c20-16-11-12(1-2-17(16)21)30(27,28)13-9-14(18(25)23-4-3-22)15(10-13)19(26)24-5-7-29-8-6-24/h1-2,11,13-15H,4-10H2,(H,23,25)/t13-,14-,15?/m1/s1.
What are the key properties of trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide?
trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide has a molecular weight of 457.91 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-4-(3-chloro-4-fluorophenyl)sulfonyl-N-(cyanomethyl)-2-(morpholine-4-carbonyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 88972596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).