3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

C36H60F2N6O6S2 — CID 160800301

IUPAC3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)CCCN(C)C.CC(C)c1cc(F)cc(C(C)C)c1OC#N.CN(C)CCCS(N)(=O)=O
InChIInChI=1S/C18H30FN3O3S.C13H16FNO.C5H14N2O2S/c1-12(2)15-10-14(19)11-16(13(3)4)17(15)20-18(23)21-26(24,25)9-7-8-22(5)6;1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15;1-7(2)4-3-5-10(6,8)9/h10-13H,7-9H2,1-6H3,(H2,20,21,23);5-6,8-9H,1-4H3;3-5H2,1-2H3,(H2,6,8,9)
InChIKeySCZHLVRSXGIWEX-UHFFFAOYSA-N
MW775.04 g/mol
LogP6.63
Rot. Bonds15

About 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (PubChem CID 160800301) has the molecular formula C36H60F2N6O6S2 and a molecular weight of 775.04 g/mol. Its IUPAC name is 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.

Molecular Properties

Compound Name3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
PubChem CID160800301
Molecular FormulaC36H60F2N6O6S2
Molecular Weight775.04 g/mol
Exact Mass774.40
IUPAC Name3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)CCCN(C)C.CC(C)c1cc(F)cc(C(C)C)c1OC#N.CN(C)CCCS(N)(=O)=O
InChIInChI=1S/C18H30FN3O3S.C13H16FNO.C5H14N2O2S/c1-12(2)15-10-14(19)11-16(13(3)4)17(15)20-18(23)21-26(24,25)9-7-8-22(5)6;1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15;1-7(2)4-3-5-10(6,8)9/h10-13H,7-9H2,1-6H3,(H2,20,21,23);5-6,8-9H,1-4H3;3-5H2,1-2H3,(H2,6,8,9)
InChIKeySCZHLVRSXGIWEX-UHFFFAOYSA-N
XLogP6.63
TPSA174.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.04
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate with MolForge

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Related Compounds

[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide
CID 159393946
4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 161186862
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide
CID 162036897
3-[benzyl(ethyl)amino]propane-1-sulfonamide;1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate
CID 162016456
[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl] cyanate;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea;1-phenylethanesulfonamide
CID 162215802
1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161002043
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea;[4-fluoro-2-(5-isocyano-3-pyridinyl)-6-propan-2-ylphenyl] cyanate
CID 158687348
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(2-phenylethylsulfonyl)urea
CID 137499336
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea
CID 154996655
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea
CID 137402427

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The IUPAC name of 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (CID 160800301) is 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.
What is the SMILES notation for 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The canonical SMILES for 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)CCCN(C)C.CC(C)c1cc(F)cc(C(C)C)c1OC#N.CN(C)CCCS(N)(=O)=O.
What is the InChIKey of 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The InChIKey is SCZHLVRSXGIWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O3S.C13H16FNO.C5H14N2O2S/c1-12(2)15-10-14(19)11-16(13(3)4)17(15)20-18(23)21-26(24,25)9-7-8-22(5)6;1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15;1-7(2)4-3-5-10(6,8)9/h10-13H,7-9H2,1-6H3,(H2,20,21,23);5-6,8-9H,1-4H3;3-5H2,1-2H3,(H2,6,8,9).
What are the key properties of 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate has a molecular weight of 775.04 g/mol, XLogP of 6.63, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is sourced from PubChem (CID 160800301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).