2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H24Cl2F2N6O2S — CID 58561374

IUPAC2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C22H24Cl2F2N6O2S/c1-13-20(14(2)30(3)29-13)32(22(25)26)35(33,34)21-17(23)10-16(11-18(21)24)15-4-5-28-19(12-15)31-8-6-27-7-9-31/h4-5,10-12,22,27H,6-9H2,1-3H3
InChIKeyHAUGBCQQUOZSGH-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.23
Rot. Bonds6

About 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561374) has the molecular formula C22H24Cl2F2N6O2S and a molecular weight of 545.44 g/mol. Its IUPAC name is 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561374
Molecular FormulaC22H24Cl2F2N6O2S
Molecular Weight545.44 g/mol
Exact Mass544.10
IUPAC Name2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIInChI=1S/C22H24Cl2F2N6O2S/c1-13-20(14(2)30(3)29-13)32(22(25)26)35(33,34)21-17(23)10-16(11-18(21)24)15-4-5-28-19(12-15)31-8-6-27-7-9-31/h4-5,10-12,22,27H,6-9H2,1-3H3
InChIKeyHAUGBCQQUOZSGH-UHFFFAOYSA-N
XLogP4.23
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561374) is 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is HAUGBCQQUOZSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F2N6O2S/c1-13-20(14(2)30(3)29-13)32(22(25)26)35(33,34)21-17(23)10-16(11-18(21)24)15-4-5-28-19(12-15)31-8-6-27-7-9-31/h4-5,10-12,22,27H,6-9H2,1-3H3.
What are the key properties of 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 545.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(difluoromethyl)-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).