N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide

C20H26Cl3N3O2S — CID 141393547

IUPACN-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)cnn2CC2CCCCC2)c(Cl)c1Cl
InChIInChI=1S/C20H26Cl3N3O2S/c1-20(2,3)25-29(27,28)16-10-9-14(17(22)18(16)23)19-15(21)11-24-26(19)12-13-7-5-4-6-8-13/h9-11,13,25H,4-8,12H2,1-3H3
InChIKeyPVMCFPFAMUDJLB-UHFFFAOYSA-N
MW478.87 g/mol
LogP6.17
Rot. Bonds5

About N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide

N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 141393547) has the molecular formula C20H26Cl3N3O2S and a molecular weight of 478.87 g/mol. Its IUPAC name is N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID141393547
Molecular FormulaC20H26Cl3N3O2S
Molecular Weight478.87 g/mol
Exact Mass477.08
IUPAC NameN-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)cnn2CC2CCCCC2)c(Cl)c1Cl
InChIInChI=1S/C20H26Cl3N3O2S/c1-20(2,3)25-29(27,28)16-10-9-14(17(22)18(16)23)19-15(21)11-24-26(19)12-13-7-5-4-6-8-13/h9-11,13,25H,4-8,12H2,1-3H3
InChIKeyPVMCFPFAMUDJLB-UHFFFAOYSA-N
XLogP6.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 118185691
4-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]pyrazole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 118544952
5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
N-tert-butyl-2-[1-(cyclopropylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 72904281
2-(cyclohexylmethyl)-4,5-dimethylpyridazin-3-one
CID 59177878
5-chloro-2-(cyclobutylmethyl)-4-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430881
2-(cyclobutylmethyl)-N-(3,3-difluoro-2-methylbutan-2-yl)pyrazole-3-sulfonamide
CID 154789030
5-chloro-2-(cyclopropylmethyl)-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851419
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114446799
4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432144
5-chloro-2-(cyclopropylmethyl)-4-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443243

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide (CID 141393547) is N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)cnn2CC2CCCCC2)c(Cl)c1Cl.
What is the InChIKey of N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is PVMCFPFAMUDJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl3N3O2S/c1-20(2,3)25-29(27,28)16-10-9-14(17(22)18(16)23)19-15(21)11-24-26(19)12-13-7-5-4-6-8-13/h9-11,13,25H,4-8,12H2,1-3H3.
What are the key properties of N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide?
N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 478.87 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3-dichloro-4-[4-chloro-1-(cyclohexylmethyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 141393547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).