trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C9H14ClFN2O3S — CID 88568013

IUPACtrans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]2(NCl)C[C@H]2CF)CC1
InChIInChI=1S/C9H14ClFN2O3S/c1-8(2-3-8)17(15,16)12-7(14)9(13-10)4-6(9)5-11/h6,13H,2-5H2,1H3,(H,12,14)/t6-,9+/m0/s1
InChIKeyKSYJKCCRGPGNHB-IMTBSYHQSA-N
MW284.74 g/mol
LogP0.46
Rot. Bonds5

About trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 88568013) has the molecular formula C9H14ClFN2O3S and a molecular weight of 284.74 g/mol. Its IUPAC name is trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID88568013
Molecular FormulaC9H14ClFN2O3S
Molecular Weight284.74 g/mol
Exact Mass284.04
IUPAC Nametrans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]2(NCl)C[C@H]2CF)CC1
InChIInChI=1S/C9H14ClFN2O3S/c1-8(2-3-8)17(15,16)12-7(14)9(13-10)4-6(9)5-11/h6,13H,2-5H2,1H3,(H,12,14)/t6-,9+/m0/s1
InChIKeyKSYJKCCRGPGNHB-IMTBSYHQSA-N
XLogP0.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 88568013) is trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]2(NCl)C[C@H]2CF)CC1.
What is the InChIKey of trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is KSYJKCCRGPGNHB-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H14ClFN2O3S/c1-8(2-3-8)17(15,16)12-7(14)9(13-10)4-6(9)5-11/h6,13H,2-5H2,1H3,(H,12,14)/t6-,9+/m0/s1.
What are the key properties of trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 284.74 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(chloroamino)-2-(fluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 88568013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).