methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate

C9H8ClF3N2O4S — CID 8501015

IUPACmethyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
SMILESCOC(=O)NNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3N2O4S/c1-19-8(16)14-15-20(17,18)5-2-3-7(10)6(4-5)9(11,12)13/h2-4,15H,1H3,(H,14,16)
InChIKeyBKGBPNWPNDRQLY-UHFFFAOYSA-N
MW332.69 g/mol
LogP1.91
Rot. Bonds3

About methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate

methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate (PubChem CID 8501015) has the molecular formula C9H8ClF3N2O4S and a molecular weight of 332.69 g/mol. Its IUPAC name is methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
PubChem CID8501015
Molecular FormulaC9H8ClF3N2O4S
Molecular Weight332.69 g/mol
Exact Mass331.98
IUPAC Namemethyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
SMILESCOC(=O)NNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3N2O4S/c1-19-8(16)14-15-20(17,18)5-2-3-7(10)6(4-5)9(11,12)13/h2-4,15H,1H3,(H,14,16)
InChIKeyBKGBPNWPNDRQLY-UHFFFAOYSA-N
XLogP1.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.69
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3,4-dichlorophenyl)sulfonylamino]carbamate
CID 8500952
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
methyl N-[(3,5-dichlorophenyl)sulfonylamino]carbamate
CID 8501036
4-chloro-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 65113160
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 51147527
methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
CID 78878000
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 3464013

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate?
The IUPAC name of methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate (CID 8501015) is methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate.
What is the SMILES notation for methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate?
The canonical SMILES for methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate is COC(=O)NNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate?
The InChIKey is BKGBPNWPNDRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O4S/c1-19-8(16)14-15-20(17,18)5-2-3-7(10)6(4-5)9(11,12)13/h2-4,15H,1H3,(H,14,16).
What are the key properties of methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate?
methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate has a molecular weight of 332.69 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate is sourced from PubChem (CID 8501015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).