1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea

C14H20F2N2O3S — CID 75371389

IUPAC1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C14H20F2N2O3S/c1-14(2,3)22(20,21)5-4-17-13(19)18-9-10-6-11(15)8-12(16)7-10/h6-8H,4-5,9H2,1-3H3,(H2,17,18,19)
InChIKeyNDLZQANCQCAZOP-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.98
Rot. Bonds5

About 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea

1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea (PubChem CID 75371389) has the molecular formula C14H20F2N2O3S and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea
PubChem CID75371389
Molecular FormulaC14H20F2N2O3S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea
SMILESCC(C)(C)S(=O)(=O)CCNC(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C14H20F2N2O3S/c1-14(2,3)22(20,21)5-4-17-13(19)18-9-10-6-11(15)8-12(16)7-10/h6-8H,4-5,9H2,1-3H3,(H2,17,18,19)
InChIKeyNDLZQANCQCAZOP-UHFFFAOYSA-N
XLogP1.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-[2-(3,5-difluorophenyl)ethyl]-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]urea
CID 119047130
1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106722549
(E)-N-(2-tert-butylsulfonylethyl)-3-(4-fluorophenyl)prop-2-enamide
CID 75407386
(3,5-difluorophenyl)methylurea
CID 112708056
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
1-[2-(3,5-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924408
2-cyclopropyl-N-[(3,5-difluorophenyl)methyl]-2-hydroxypropanamide
CID 126797423
1-[2-(3-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47481358
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79710519
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea (CID 75371389) is 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea is CC(C)(C)S(=O)(=O)CCNC(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea?
The InChIKey is NDLZQANCQCAZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3S/c1-14(2,3)22(20,21)5-4-17-13(19)18-9-10-6-11(15)8-12(16)7-10/h6-8H,4-5,9H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea?
1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea has a molecular weight of 334.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea is sourced from PubChem (CID 75371389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).