1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea

C20H24F2N4O3S — CID 18678572

IUPAC1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
SMILESNCC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cc(F)ccc3F)cc2)CC1
InChIInChI=1S/C20H24F2N4O3S/c21-16-1-6-19(22)15(11-16)13-24-20(27)25-17-2-4-18(5-3-17)30(28,29)26-9-7-14(12-23)8-10-26/h1-6,11,14H,7-10,12-13,23H2,(H2,24,25,27)
InChIKeyQWJUSHSHNLQYNC-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea

1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea (PubChem CID 18678572) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
PubChem CID18678572
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea
SMILESNCC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cc(F)ccc3F)cc2)CC1
InChIInChI=1S/C20H24F2N4O3S/c21-16-1-6-19(22)15(11-16)13-24-20(27)25-17-2-4-18(5-3-17)30(28,29)26-9-7-14(12-23)8-10-26/h1-6,11,14H,7-10,12-13,23H2,(H2,24,25,27)
InChIKeyQWJUSHSHNLQYNC-UHFFFAOYSA-N
XLogP2.65
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea with MolForge

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-[4-[4-[[[(2S)-3-(3-fluoro-4-hydroxyphenoxy)-2-hydroxypropyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10304565
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
2-[4-[[[4-[4-(dimethoxymethyl)piperidin-1-yl]sulfonylphenyl]carbamoylamino]methyl]-3-fluorophenoxy]acetic acid
CID 18678626
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 19336122
N-(4-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327593
1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902388
1-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-4-carboxamide
CID 18170489
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 46294839
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea?
The IUPAC name of 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea (CID 18678572) is 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea is NCC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cc(F)ccc3F)cc2)CC1.
What is the InChIKey of 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea?
The InChIKey is QWJUSHSHNLQYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c21-16-1-6-19(22)15(11-16)13-24-20(27)25-17-2-4-18(5-3-17)30(28,29)26-9-7-14(12-23)8-10-26/h1-6,11,14H,7-10,12-13,23H2,(H2,24,25,27).
What are the key properties of 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea?
1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea has a molecular weight of 438.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(aminomethyl)piperidin-1-yl]sulfonylphenyl]-3-[(2,5-difluorophenyl)methyl]urea is sourced from PubChem (CID 18678572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).