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

C9H13ClF2N2O3S — CID 90277662

IUPACtrans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]2(NCl)C[C@H]2C(F)F)CC1
InChIInChI=1S/C9H13ClF2N2O3S/c1-8(2-3-8)18(16,17)13-7(15)9(14-10)4-5(9)6(11)12/h5-6,14H,2-4H2,1H3,(H,13,15)/t5-,9+/m0/s1
InChIKeyBMPGYAXSCUOWCA-SSDLBLMSSA-N
MW302.73 g/mol
LogP0.75
Rot. Bonds5

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

trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 90277662) has the molecular formula C9H13ClF2N2O3S and a molecular weight of 302.73 g/mol. Its IUPAC name is trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID90277662
Molecular FormulaC9H13ClF2N2O3S
Molecular Weight302.73 g/mol
Exact Mass302.03
IUPAC Nametrans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCC1(S(=O)(=O)NC(=O)[C@@]2(NCl)C[C@H]2C(F)F)CC1
InChIInChI=1S/C9H13ClF2N2O3S/c1-8(2-3-8)18(16,17)13-7(15)9(14-10)4-5(9)6(11)12/h5-6,14H,2-4H2,1H3,(H,13,15)/t5-,9+/m0/s1
InChIKeyBMPGYAXSCUOWCA-SSDLBLMSSA-N
XLogP0.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 50.75
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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 90277662) is trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]2(NCl)C[C@H]2C(F)F)CC1.
What is the InChIKey of trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is BMPGYAXSCUOWCA-SSDLBLMSSA-N. The full InChI is InChI=1S/C9H13ClF2N2O3S/c1-8(2-3-8)18(16,17)13-7(15)9(14-10)4-5(9)6(11)12/h5-6,14H,2-4H2,1H3,(H,13,15)/t5-,9+/m0/s1.
What are the key properties of trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2R)-1-(chloroamino)-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 302.73 g/mol, XLogP of 0.75, 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-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 90277662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).