N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide

C21H22F5N3O4S — CID 157057698

IUPACN-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESCc1c(N2CCCN(C(=O)C(F)(F)F)CC2)cccc1S(=O)(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C21H22F5N3O4S/c1-14-17(28-9-4-10-29(12-11-28)19(30)21(24,25)26)7-3-8-18(14)34(31,32)27-15-5-2-6-16(13-15)33-20(22)23/h2-3,5-8,13,20,27H,4,9-12H2,1H3
InChIKeyAAYKMFBWAKTTNJ-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.00
Rot. Bonds6

About N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide

N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide (PubChem CID 157057698) has the molecular formula C21H22F5N3O4S and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide
PubChem CID157057698
Molecular FormulaC21H22F5N3O4S
Molecular Weight507.48 g/mol
Exact Mass507.13
IUPAC NameN-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESCc1c(N2CCCN(C(=O)C(F)(F)F)CC2)cccc1S(=O)(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C21H22F5N3O4S/c1-14-17(28-9-4-10-29(12-11-28)19(30)21(24,25)26)7-3-8-18(14)34(31,32)27-15-5-2-6-16(13-15)33-20(22)23/h2-3,5-8,13,20,27H,4,9-12H2,1H3
InChIKeyAAYKMFBWAKTTNJ-UHFFFAOYSA-N
XLogP4.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The IUPAC name of N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide (CID 157057698) is N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide is Cc1c(N2CCCN(C(=O)C(F)(F)F)CC2)cccc1S(=O)(=O)Nc1cccc(OC(F)F)c1.
What is the InChIKey of N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The InChIKey is AAYKMFBWAKTTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O4S/c1-14-17(28-9-4-10-29(12-11-28)19(30)21(24,25)26)7-3-8-18(14)34(31,32)27-15-5-2-6-16(13-15)33-20(22)23/h2-3,5-8,13,20,27H,4,9-12H2,1H3.
What are the key properties of N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide?
N-[3-(difluoromethoxy)phenyl]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide has a molecular weight of 507.48 g/mol, XLogP of 4.00, 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]-2-methyl-3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]benzenesulfonamide is sourced from PubChem (CID 157057698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).