1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

C33H29FN4O3S — CID 171778448

IUPAC1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H29FN4O3S/c34-30-12-8-27(9-13-30)24-38(23-26-6-10-29(11-7-26)28-4-2-1-3-5-28)42(40,41)32-16-14-31(15-17-32)37-33(39)36-22-25-18-20-35-21-19-25/h1-21H,22-24H2,(H2,36,37,39)
InChIKeyNVPHEFFEBLZVEE-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.60
Rot. Bonds10

About 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 171778448) has the molecular formula C33H29FN4O3S and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID171778448
Molecular FormulaC33H29FN4O3S
Molecular Weight580.69 g/mol
Exact Mass580.19
IUPAC Name1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H29FN4O3S/c34-30-12-8-27(9-13-30)24-38(23-26-6-10-29(11-7-26)28-4-2-1-3-5-28)42(40,41)32-16-14-31(15-17-32)37-33(39)36-22-25-18-20-35-21-19-25/h1-21H,22-24H2,(H2,36,37,39)
InChIKeyNVPHEFFEBLZVEE-UHFFFAOYSA-N
XLogP6.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778417
1-[4-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587774
1-[4-[(4-fluorophenyl)methylsulfonylamino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231176
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4181243
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778374
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 163372167
N-[2-(4-fluorophenyl)ethyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231083
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 1137711
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 171778448) is 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is NVPHEFFEBLZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3S/c34-30-12-8-27(9-13-30)24-38(23-26-6-10-29(11-7-26)28-4-2-1-3-5-28)42(40,41)32-16-14-31(15-17-32)37-33(39)36-22-25-18-20-35-21-19-25/h1-21H,22-24H2,(H2,36,37,39).
What are the key properties of 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 580.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 171778448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).