3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide

C13H10ClF2NO4S2 — CID 171544892

IUPAC3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(F)F)cc2Cl)cc1
InChIInChI=1S/C13H10ClF2NO4S2/c1-9-2-4-10(5-3-9)22(18,19)13-7-6-11(8-12(13)14)23(20,21)17(15)16/h2-8H,1H3
InChIKeyBWGBZZWURFSLPN-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.24
Rot. Bonds4

About 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide

3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 171544892) has the molecular formula C13H10ClF2NO4S2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID171544892
Molecular FormulaC13H10ClF2NO4S2
Molecular Weight381.81 g/mol
Exact Mass380.97
IUPAC Name3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(F)F)cc2Cl)cc1
InChIInChI=1S/C13H10ClF2NO4S2/c1-9-2-4-10(5-3-9)22(18,19)13-7-6-11(8-12(13)14)23(20,21)17(15)16/h2-8H,1H3
InChIKeyBWGBZZWURFSLPN-UHFFFAOYSA-N
XLogP3.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 171544892) is 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(F)F)cc2Cl)cc1.
What is the InChIKey of 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is BWGBZZWURFSLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO4S2/c1-9-2-4-10(5-3-9)22(18,19)13-7-6-11(8-12(13)14)23(20,21)17(15)16/h2-8H,1H3.
What are the key properties of 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 381.81 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-difluoro-4-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 171544892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).