2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H32Cl2F2N4O2S — CID 58561154

IUPAC2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C23H32Cl2F2N4O2S/c1-15-21(16(2)30(4)28-15)31(23(26)27)34(32,33)22-19(24)13-18(14-20(22)25)8-6-5-7-17-9-11-29(3)12-10-17/h13-14,17,23H,5-12H2,1-4H3
InChIKeyUGQSROIUKTXJQO-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.82
Rot. Bonds9

About 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561154) has the molecular formula C23H32Cl2F2N4O2S and a molecular weight of 537.50 g/mol. Its IUPAC name is 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561154
Molecular FormulaC23H32Cl2F2N4O2S
Molecular Weight537.50 g/mol
Exact Mass536.16
IUPAC Name2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C23H32Cl2F2N4O2S/c1-15-21(16(2)30(4)28-15)31(23(26)27)34(32,33)22-19(24)13-18(14-20(22)25)8-6-5-7-17-9-11-29(3)12-10-17/h13-14,17,23H,5-12H2,1-4H3
InChIKeyUGQSROIUKTXJQO-UHFFFAOYSA-N
XLogP5.82
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,6-Dichloro-N-(Difluoromethyl)-4-[3-(Piperidin-4-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561174
2,6-Dichloro-4-[3-(4-Methylpiperazin-1-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561326
US9156811, Ddd100807
CID 46179115
US9156811, Ddd100169
CID 58561125
US9156811, Ddd88557
CID 58561138
2,6-dichloro-N-(difluoromethyl)-4-(3-(1-methylpiperidin-4-yl)propyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 58561169
US9156811, Ddd90146
CID 58561285
4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 137322689
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722359
2,6-dichloro-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722360
US9156811, Ddd100153
CID 46179207

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561154) is 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCCC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is UGQSROIUKTXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Cl2F2N4O2S/c1-15-21(16(2)30(4)28-15)31(23(26)27)34(32,33)22-19(24)13-18(14-20(22)25)8-6-5-7-17-9-11-29(3)12-10-17/h13-14,17,23H,5-12H2,1-4H3.
What are the key properties of 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 537.50 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(difluoromethyl)-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).