trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide

C18H16ClF2NO3S — CID 164639691

IUPACtrans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)[C@H]1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C18H16ClF2NO3S/c19-14-8-9-15(20)16(21)17(14)26(24,25)22-18(23)13-7-6-12(10-13)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7,10H2,(H,22,23)/t12-,13-/m0/s1
InChIKeyIFWJOOAZGIKWRL-STQMWFEESA-N
MW399.85 g/mol
LogP4.01
Rot. Bonds4

About trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide

trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide (PubChem CID 164639691) has the molecular formula C18H16ClF2NO3S and a molecular weight of 399.85 g/mol. Its IUPAC name is trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide
PubChem CID164639691
Molecular FormulaC18H16ClF2NO3S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Nametrans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)[C@H]1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C18H16ClF2NO3S/c19-14-8-9-15(20)16(21)17(14)26(24,25)22-18(23)13-7-6-12(10-13)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7,10H2,(H,22,23)/t12-,13-/m0/s1
InChIKeyIFWJOOAZGIKWRL-STQMWFEESA-N
XLogP4.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)acetamide
CID 56673721
2-(4-chlorophenyl)-N-(4-fluorophenyl)sulfonylacetamide
CID 56680358
N-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,3-difluorophenyl)acetamide
CID 75378693
(2R)-N-(4-chlorophenyl)sulfonyl-2-(3-fluoro-4-phenylphenyl)propanamide
CID 69411018
N-(4-chlorophenyl)sulfonyl-2-(3-fluoro-4-phenylphenyl)propanamide
CID 69411019
4-chloro-N-(2,3-difluorophenyl)sulfonyl-1-ethyl-2,3-dihydroindene-1-carboxamide
CID 135309674
4-chloro-N-(2-fluorophenyl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 135309793
4-chloro-N-(2,6-difluorophenyl)sulfonyl-1-ethyl-2,3-dihydroindene-1-carboxamide
CID 135310004
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
CID 170318807
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
CID 170318825
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-3-methylbutanamide
CID 170318844
N-[2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]sulfonyl-2-phenylacetamide
CID 170318847

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide (CID 164639691) is trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide is O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)[C@H]1CC[C@H](c2ccccc2)C1.
What is the InChIKey of trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide?
The InChIKey is IFWJOOAZGIKWRL-STQMWFEESA-N. The full InChI is InChI=1S/C18H16ClF2NO3S/c19-14-8-9-15(20)16(21)17(14)26(24,25)22-18(23)13-7-6-12(10-13)11-4-2-1-3-5-11/h1-5,8-9,12-13H,6-7,10H2,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide?
trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-(6-chloro-2,3-difluorophenyl)sulfonyl-3-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 164639691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).