4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C21H15Cl2F3N2O5S2 — CID 11642632

IUPAC4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(C(=O)c2ccccc2S(C)(=O)=O)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H15Cl2F3N2O5S2/c1-11-16(23)10-17(19(27-11)20(29)13-5-3-4-6-18(13)34(2,30)31)28-35(32,33)12-7-8-15(22)14(9-12)21(24,25)26/h3-10,28H,1-2H3
InChIKeyRCMSZXHFXHIWBK-UHFFFAOYSA-N
MW567.39 g/mol
LogP5.15
Rot. Bonds6

About 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11642632) has the molecular formula C21H15Cl2F3N2O5S2 and a molecular weight of 567.39 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11642632
Molecular FormulaC21H15Cl2F3N2O5S2
Molecular Weight567.39 g/mol
Exact Mass565.98
IUPAC Name4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(C(=O)c2ccccc2S(C)(=O)=O)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H15Cl2F3N2O5S2/c1-11-16(23)10-17(19(27-11)20(29)13-5-3-4-6-18(13)34(2,30)31)28-35(32,33)12-7-8-15(22)14(9-12)21(24,25)26/h3-10,28H,1-2H3
InChIKeyRCMSZXHFXHIWBK-UHFFFAOYSA-N
XLogP5.15
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11642632) is 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1nc(C(=O)c2ccccc2S(C)(=O)=O)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RCMSZXHFXHIWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O5S2/c1-11-16(23)10-17(19(27-11)20(29)13-5-3-4-6-18(13)34(2,30)31)28-35(32,33)12-7-8-15(22)14(9-12)21(24,25)26/h3-10,28H,1-2H3.
What are the key properties of 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 567.39 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11642632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).