N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide

C29H24F3N3O3S — CID 171778374

IUPACN-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2c(F)cccc2F)cc1)C1CC1c1ccncc1
InChIInChI=1S/C29H24F3N3O3S/c30-21-6-4-19(5-7-21)17-35(18-26-27(31)2-1-3-28(26)32)39(37,38)23-10-8-22(9-11-23)34-29(36)25-16-24(25)20-12-14-33-15-13-20/h1-15,24-25H,16-18H2,(H,34,36)
InChIKeyMXSHOUAGVNMEAB-UHFFFAOYSA-N
MW551.59 g/mol
LogP5.63
Rot. Bonds9

About N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide

N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide (PubChem CID 171778374) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
PubChem CID171778374
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC NameN-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2c(F)cccc2F)cc1)C1CC1c1ccncc1
InChIInChI=1S/C29H24F3N3O3S/c30-21-6-4-19(5-7-21)17-35(18-26-27(31)2-1-3-28(26)32)39(37,38)23-10-8-22(9-11-23)34-29(36)25-16-24(25)20-12-14-33-15-13-20/h1-15,24-25H,16-18H2,(H,34,36)
InChIKeyMXSHOUAGVNMEAB-UHFFFAOYSA-N
XLogP5.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778327
N-[4-[(2,4-difluorophenyl)methylsulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778315
1-[4-[(4-fluorophenyl)methyl-[(4-phenylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778448
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
2-(4-fluorophenyl)-N-[4-[4-(methoxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 164531756
N-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 171778271
trans-(1S,2S)-2-(3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 118736163
1-N-(4-fluorophenyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137244
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 28544810
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide (CID 171778374) is N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2c(F)cccc2F)cc1)C1CC1c1ccncc1.
What is the InChIKey of N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
The InChIKey is MXSHOUAGVNMEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c30-21-6-4-19(5-7-21)17-35(18-26-27(31)2-1-3-28(26)32)39(37,38)23-10-8-22(9-11-23)34-29(36)25-16-24(25)20-12-14-33-15-13-20/h1-15,24-25H,16-18H2,(H,34,36).
What are the key properties of N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide?
N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-difluorophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-2-pyridin-4-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 171778374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).