1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea

C20H25F2N5O3S — CID 142777084

IUPAC1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea
SMILESCN(C)S(=O)(=O)N1CCN(Cc2cc(F)cc(N(C(N)=O)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C20H25F2N5O3S/c1-24(2)31(29,30)26-9-7-25(8-10-26)14-15-11-17(22)13-19(12-15)27(20(23)28)18-5-3-16(21)4-6-18/h3-6,11-13H,7-10,14H2,1-2H3,(H2,23,28)
InChIKeyUWFRMUDHMCTONI-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.11
Rot. Bonds6

About 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea

1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea (PubChem CID 142777084) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea
PubChem CID142777084
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea
SMILESCN(C)S(=O)(=O)N1CCN(Cc2cc(F)cc(N(C(N)=O)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C20H25F2N5O3S/c1-24(2)31(29,30)26-9-7-25(8-10-26)14-15-11-17(22)13-19(12-15)27(20(23)28)18-5-3-16(21)4-6-18/h3-6,11-13H,7-10,14H2,1-2H3,(H2,23,28)
InChIKeyUWFRMUDHMCTONI-UHFFFAOYSA-N
XLogP2.11
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 140622433
CID 140622433
1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea
CID 56838843
1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea
CID 56838203
4-[(4-chlorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34781987
1-[[3-[carbamoyl(pyridin-3-yl)amino]-5-fluorophenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 56840367
4-[(2,4-dichlorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34781962
4-[[4-[carbamoyl-(6-methyl-3-pyridinyl)amino]-2-fluorophenyl]methyl]piperazine-1-sulfonic acid
CID 140934771
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730
4-[(3-fluorophenyl)methyl]piperazine-1-sulfonamide
CID 47147073
4-[bis(4-fluorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 35315029
(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 133112687

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea (CID 142777084) is 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea is CN(C)S(=O)(=O)N1CCN(Cc2cc(F)cc(N(C(N)=O)c3ccc(F)cc3)c2)CC1.
What is the InChIKey of 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea?
The InChIKey is UWFRMUDHMCTONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c1-24(2)31(29,30)26-9-7-25(8-10-26)14-15-11-17(22)13-19(12-15)27(20(23)28)18-5-3-16(21)4-6-18/h3-6,11-13H,7-10,14H2,1-2H3,(H2,23,28).
What are the key properties of 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea?
1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea has a molecular weight of 453.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea is sourced from PubChem (CID 142777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).