3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide

C8H4ClF2NO4S — CID 114770620

IUPAC3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF2NO4S/c9-6-3-5(17(14,15)12-4-13)1-2-7(6)16-8(10)11/h1-3,8H
InChIKeySSIMGHBDCQTWIL-UHFFFAOYSA-N
MW283.64 g/mol
LogP1.97
Rot. Bonds4

About 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide

3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide (PubChem CID 114770620) has the molecular formula C8H4ClF2NO4S and a molecular weight of 283.64 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide
PubChem CID114770620
Molecular FormulaC8H4ClF2NO4S
Molecular Weight283.64 g/mol
Exact Mass282.95
IUPAC Name3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C8H4ClF2NO4S/c9-6-3-5(17(14,15)12-4-13)1-2-7(6)16-8(10)11/h1-3,8H
InChIKeySSIMGHBDCQTWIL-UHFFFAOYSA-N
XLogP1.97
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(difluoromethoxy)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65113256
(3,4-difluorophenyl) 3-chloro-4-(difluoromethoxy)benzenesulfonate
CID 55681662
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
CID 115301754
3-chloro-4-(difluoromethoxy)-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62662823
(3S)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993450
3-chloro-N-(2-chloro-4-methylphenyl)-4-(difluoromethoxy)benzenesulfonamide
CID 39824744
3-chloro-4-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 115776409
N-(3-aminocyclobutyl)-3-chloro-4-(difluoromethoxy)benzenesulfonamide
CID 43597890
2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 43351470
1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-2,3-dimethylpiperazine
CID 120725618
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 102977579
3-chloro-4-(difluoromethoxy)-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide (CID 114770620) is 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide is O=C=NS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is SSIMGHBDCQTWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4S/c9-6-3-5(17(14,15)12-4-13)1-2-7(6)16-8(10)11/h1-3,8H.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide?
3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 283.64 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 114770620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).