N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride

C20H26ClF2N3O3S — CID 66745265

IUPACN-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2cccc(OC(F)F)c2)cc1N1CCCN(C)CC1.Cl
InChIInChI=1S/C20H25F2N3O3S.ClH/c1-15-7-8-18(14-19(15)25-10-4-9-24(2)11-12-25)29(26,27)23-16-5-3-6-17(13-16)28-20(21)22;/h3,5-8,13-14,20,23H,4,9-12H2,1-2H3;1H
InChIKeyPANIHDLJQNUVHE-UHFFFAOYSA-N
MW461.96 g/mol
LogP3.96
Rot. Bonds6

About N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride

N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride (PubChem CID 66745265) has the molecular formula C20H26ClF2N3O3S and a molecular weight of 461.96 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
PubChem CID66745265
Molecular FormulaC20H26ClF2N3O3S
Molecular Weight461.96 g/mol
Exact Mass461.14
IUPAC NameN-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2cccc(OC(F)F)c2)cc1N1CCCN(C)CC1.Cl
InChIInChI=1S/C20H25F2N3O3S.ClH/c1-15-7-8-18(14-19(15)25-10-4-9-24(2)11-12-25)29(26,27)23-16-5-3-6-17(13-16)28-20(21)22;/h3,5-8,13-14,20,23H,4,9-12H2,1-2H3;1H
InChIKeyPANIHDLJQNUVHE-UHFFFAOYSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide;hydrochloride
CID 141402553
N-[3-(difluoromethoxy)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 66744407
N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 157057698
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 56963264
N-[3-(methoxymethyl)phenyl]-4-methyl-3-piperazin-1-ylbenzenesulfonamide
CID 56963265
N-[2-(difluoromethoxy)-5-methylphenyl]-4-ethyl-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654804
N-[2-(difluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654456
1-(difluoromethoxy)-3-(sulfamoylamino)benzene
CID 112573446
phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
CID 168514685
3-(difluoromethoxy)-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43698690
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride (CID 66745265) is N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2cccc(OC(F)F)c2)cc1N1CCCN(C)CC1.Cl.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
The InChIKey is PANIHDLJQNUVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3S.ClH/c1-15-7-8-18(14-19(15)25-10-4-9-24(2)11-12-25)29(26,27)23-16-5-3-6-17(13-16)28-20(21)22;/h3,5-8,13-14,20,23H,4,9-12H2,1-2H3;1H.
What are the key properties of N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride?
N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride has a molecular weight of 461.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)phenyl]-4-methyl-3-(4-methyl-1,4-diazepan-1-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 66745265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).