2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide

C21H26Cl2N6OS — CID 129173749

IUPAC2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide
SMILESCC1=C(NS(=O)c2c(Cl)cc(-c3ccnc(N4CCCNCC4)c3)cc2Cl)CNN1C
InChIInChI=1S/C21H26Cl2N6OS/c1-14-19(13-26-28(14)2)27-31(30)21-17(22)10-16(11-18(21)23)15-4-6-25-20(12-15)29-8-3-5-24-7-9-29/h4,6,10-12,24,26-27H,3,5,7-9,13H2,1-2H3
InChIKeyVMKZLMIDXWFDKL-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.15
Rot. Bonds5

About 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide

2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide (PubChem CID 129173749) has the molecular formula C21H26Cl2N6OS and a molecular weight of 481.45 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide
PubChem CID129173749
Molecular FormulaC21H26Cl2N6OS
Molecular Weight481.45 g/mol
Exact Mass480.13
IUPAC Name2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide
SMILESCC1=C(NS(=O)c2c(Cl)cc(-c3ccnc(N4CCCNCC4)c3)cc2Cl)CNN1C
InChIInChI=1S/C21H26Cl2N6OS/c1-14-19(13-26-28(14)2)27-31(30)21-17(22)10-16(11-18(21)23)15-4-6-25-20(12-15)29-8-3-5-24-7-9-29/h4,6,10-12,24,26-27H,3,5,7-9,13H2,1-2H3
InChIKeyVMKZLMIDXWFDKL-UHFFFAOYSA-N
XLogP3.15
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide
CID 129173722
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
1-[2-chloro-4-[3-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 171795961
N-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]acetamide
CID 166166170
5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 167796693
1-[4-(1H-pyrazol-5-yl)-2-pyridinyl]piperazine
CID 105486911
2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 46179032
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
6,7-dichloro-N-cyclopentyl-4-(2-piperazin-1-yl-4-pyridinyl)phthalazin-1-amine
CID 122446737
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
1-[2-chloro-4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]pyrrolidin-2-one
CID 166165564
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 61402818

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide?
The IUPAC name of 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide (CID 129173749) is 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide?
The canonical SMILES for 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide is CC1=C(NS(=O)c2c(Cl)cc(-c3ccnc(N4CCCNCC4)c3)cc2Cl)CNN1C.
What is the InChIKey of 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide?
The InChIKey is VMKZLMIDXWFDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6OS/c1-14-19(13-26-28(14)2)27-31(30)21-17(22)10-16(11-18(21)23)15-4-6-25-20(12-15)29-8-3-5-24-7-9-29/h4,6,10-12,24,26-27H,3,5,7-9,13H2,1-2H3.
What are the key properties of 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide?
2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide has a molecular weight of 481.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2,3-dimethyl-1,5-dihydropyrazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 129173749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).