1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C19H29FN4O4S — CID 160593418

IUPAC1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)N1CCN(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)CC1
InChIInChI=1S/C19H29FN4O4S/c1-12(2)16-10-15(20)11-17(13(3)4)18(16)21-19(26)22-29(27,28)24-8-6-23(7-9-24)14(5)25/h10-13H,6-9H2,1-5H3,(H2,21,22,26)
InChIKeyBWSGDCKLSOJBBH-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.60
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 160593418) has the molecular formula C19H29FN4O4S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID160593418
Molecular FormulaC19H29FN4O4S
Molecular Weight428.53 g/mol
Exact Mass428.19
IUPAC Name1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(=O)N1CCN(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)CC1
InChIInChI=1S/C19H29FN4O4S/c1-12(2)16-10-15(20)11-17(13(3)4)18(16)21-19(26)22-29(27,28)24-8-6-23(7-9-24)14(5)25/h10-13H,6-9H2,1-5H3,(H2,21,22,26)
InChIKeyBWSGDCKLSOJBBH-UHFFFAOYSA-N
XLogP2.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
sodium;1-[5-(azetidine-1-carbonyl)-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;hydride
CID 175013477
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-3-yl]sulfonylurea
CID 157149094
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-piperazin-1-ylpyrazin-2-yl)sulfonylurea
CID 137404281
1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;bis(1-(2,6-dimethylmorpholin-4-yl)sulfonyl-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
CID 162059765
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea
CID 137402427
4-fluoro-2,6-di(propan-2-yl)-N-prop-1-en-2-ylaniline
CID 142522948
3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-dimethylpyridazine-4-carboxamide
CID 137404022
tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
CID 175164811
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
CID 146394383
ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
CID 153396054

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 160593418) is 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(=O)N1CCN(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(F)cc2C(C)C)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BWSGDCKLSOJBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O4S/c1-12(2)16-10-15(20)11-17(13(3)4)18(16)21-19(26)22-29(27,28)24-8-6-23(7-9-24)14(5)25/h10-13H,6-9H2,1-5H3,(H2,21,22,26).
What are the key properties of 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 428.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 160593418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).