3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide

C32H31BrF6N8O10S2 — CID 159257794

IUPAC3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide
SMILESC=CCBr.C=CCN(c1c(F)cccc1C(=O)c1nc(OC)nc(OC)n1)S(=O)(=O)C(F)F.COc1nc(OC)nc(C(=O)c2cccc(F)c2NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C16H15F3N4O5S.C13H11F3N4O5S.C3H5Br/c1-4-8-23(29(25,26)14(18)19)11-9(6-5-7-10(11)17)12(24)13-20-15(27-2)22-16(21-13)28-3;1-24-12-17-10(18-13(19-12)25-2)9(21)6-4-3-5-7(14)8(6)20-26(22,23)11(15)16;1-2-3-4/h4-7,14H,1,8H2,2-3H3;3-5,11,20H,1-2H3;2H,1,3H2
InChIKeyKWCVPWDCNOLXNO-UHFFFAOYSA-N
MW945.67 g/mol
LogP4.59
Rot. Bonds17

About 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide

3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide (PubChem CID 159257794) has the molecular formula C32H31BrF6N8O10S2 and a molecular weight of 945.67 g/mol. Its IUPAC name is 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide.

Molecular Properties

Compound Name3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide
PubChem CID159257794
Molecular FormulaC32H31BrF6N8O10S2
Molecular Weight945.67 g/mol
Exact Mass944.07
IUPAC Name3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide
SMILESC=CCBr.C=CCN(c1c(F)cccc1C(=O)c1nc(OC)nc(OC)n1)S(=O)(=O)C(F)F.COc1nc(OC)nc(C(=O)c2cccc(F)c2NS(=O)(=O)C(F)F)n1
InChIInChI=1S/C16H15F3N4O5S.C13H11F3N4O5S.C3H5Br/c1-4-8-23(29(25,26)14(18)19)11-9(6-5-7-10(11)17)12(24)13-20-15(27-2)22-16(21-13)28-3;1-24-12-17-10(18-13(19-12)25-2)9(21)6-4-3-5-7(14)8(6)20-26(22,23)11(15)16;1-2-3-4/h4-7,14H,1,8H2,2-3H3;3-5,11,20H,1-2H3;2H,1,3H2
InChIKeyKWCVPWDCNOLXNO-UHFFFAOYSA-N
XLogP4.59
TPSA231.95 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide with MolForge

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Related Compounds

1,1-difluoro-N-[2-fluoro-6-(4-methoxy-6-methyl-1,3,5-triazine-2-carbonyl)phenyl]methanesulfonamide
CID 67981820
N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfinamide
CID 131970078
N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfinamide
CID 131970267
N-[2-(4-acetyl-6-formyl-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 149027544
3-[(2,5-dichloro-4-ethoxyphenyl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 56953521
N-[2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-hydroxymethyl]-6-fluorophenyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 24884541
N-ethyl-1,1-difluoro-N-[2-fluoro-6-[(4-formyl-6-methoxy-1,3,5-triazin-2-yl)-hydroxymethyl]phenyl]methanesulfonamide
CID 163988366
1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea
CID 122252778
N-[6-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluoro-2-methoxyphenyl]-1,1-difluoromethanesulfonamide;N-[6-[(4,6-dimethoxypyrimidin-2-yl)-methylsulfanylmethyl]-3-fluoro-2-methoxyphenyl]-1,1-difluoromethanesulfonamide
CID 160807793
methyl 3-fluoro-2-(methanesulfonamido)benzoate
CID 58029841
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
3-[bis(prop-2-enyl)amino]-1-(2,3-difluorophenyl)propan-1-one
CID 114059452

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide?
The IUPAC name of 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide (CID 159257794) is 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide.
What is the SMILES notation for 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide?
The canonical SMILES for 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide is C=CCBr.C=CCN(c1c(F)cccc1C(=O)c1nc(OC)nc(OC)n1)S(=O)(=O)C(F)F.COc1nc(OC)nc(C(=O)c2cccc(F)c2NS(=O)(=O)C(F)F)n1.
What is the InChIKey of 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide?
The InChIKey is KWCVPWDCNOLXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5S.C13H11F3N4O5S.C3H5Br/c1-4-8-23(29(25,26)14(18)19)11-9(6-5-7-10(11)17)12(24)13-20-15(27-2)22-16(21-13)28-3;1-24-12-17-10(18-13(19-12)25-2)9(21)6-4-3-5-7(14)8(6)20-26(22,23)11(15)16;1-2-3-4/h4-7,14H,1,8H2,2-3H3;3-5,11,20H,1-2H3;2H,1,3H2.
What are the key properties of 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide?
3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide has a molecular weight of 945.67 g/mol, XLogP of 4.59, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoromethanesulfonamide;N-[2-(4,6-dimethoxy-1,3,5-triazine-2-carbonyl)-6-fluorophenyl]-1,1-difluoro-N-prop-2-enylmethanesulfonamide is sourced from PubChem (CID 159257794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).