3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide

C24H22F3N3O3S — CID 71738088

IUPAC3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide
SMILESCN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C24H22F3N3O3S/c1-30(11-3-6-23-20-9-7-17(25)13-24(20)33-28-23)15-16-4-2-5-18(12-16)29-34(31,32)19-8-10-21(26)22(27)14-19/h2,4-5,7-10,12-14,29H,3,6,11,15H2,1H3
InChIKeyFIOYBDBYHXXGNB-UHFFFAOYSA-N
MW489.52 g/mol
LogP5.11
Rot. Bonds9

About 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide

3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide (PubChem CID 71738088) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide
PubChem CID71738088
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide
SMILESCN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C24H22F3N3O3S/c1-30(11-3-6-23-20-9-7-17(25)13-24(20)33-28-23)15-16-4-2-5-18(12-16)29-34(31,32)19-8-10-21(26)22(27)14-19/h2,4-5,7-10,12-14,29H,3,6,11,15H2,1H3
InChIKeyFIOYBDBYHXXGNB-UHFFFAOYSA-N
XLogP5.11
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide
CID 71738243
N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide
CID 71737938
3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 166632479
6-chloro-N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 71151865
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-1-amine
CID 13319887
N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid
CID 19826068
2-chloro-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-5-sulfonamide
CID 61053276
3-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 86979332
3,4-difluoro-N-[4-(methylamino)phenyl]benzenesulfonamide
CID 43403537
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide (CID 71738088) is 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide is CN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide?
The InChIKey is FIOYBDBYHXXGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-30(11-3-6-23-20-9-7-17(25)13-24(20)33-28-23)15-16-4-2-5-18(12-16)29-34(31,32)19-8-10-21(26)22(27)14-19/h2,4-5,7-10,12-14,29H,3,6,11,15H2,1H3.
What are the key properties of 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide?
3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide has a molecular weight of 489.52 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71738088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).