N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide

C23H29FN2O4S — CID 86898620

IUPACN-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)NC2(c3ccc(F)cc3)CCOCC2)c(C)c1
InChIInChI=1S/C23H29FN2O4S/c1-16-14-17(2)22(18(3)15-16)31(28,29)25-11-8-21(27)26-23(9-12-30-13-10-23)19-4-6-20(24)7-5-19/h4-7,14-15,25H,8-13H2,1-3H3,(H,26,27)
InChIKeyPNGHYQRVVRZCMZ-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.24
Rot. Bonds7

About N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide

N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide (PubChem CID 86898620) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
PubChem CID86898620
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC NameN-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)NC2(c3ccc(F)cc3)CCOCC2)c(C)c1
InChIInChI=1S/C23H29FN2O4S/c1-16-14-17(2)22(18(3)15-16)31(28,29)25-11-8-21(27)26-23(9-12-30-13-10-23)19-4-6-20(24)7-5-19/h4-7,14-15,25H,8-13H2,1-3H3,(H,26,27)
InChIKeyPNGHYQRVVRZCMZ-UHFFFAOYSA-N
XLogP3.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]acetamide
CID 166403727
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 42269706
N-[1-(aminomethyl)cyclopentyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide;hydrochloride
CID 119565883
2-(4-fluorophenyl)-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]acetamide
CID 52810187
N-(2-fluorophenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26584303
N-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26577512
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 29304699
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27451515
N-[2-(2-fluorophenyl)ethyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 31282077
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 78792145
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 107327415
N-[2-(4-fluorophenoxy)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 30365742

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide (CID 86898620) is N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide is Cc1cc(C)c(S(=O)(=O)NCCC(=O)NC2(c3ccc(F)cc3)CCOCC2)c(C)c1.
What is the InChIKey of N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
The InChIKey is PNGHYQRVVRZCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-16-14-17(2)22(18(3)15-16)31(28,29)25-11-8-21(27)26-23(9-12-30-13-10-23)19-4-6-20(24)7-5-19/h4-7,14-15,25H,8-13H2,1-3H3,(H,26,27).
What are the key properties of N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide?
N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide has a molecular weight of 448.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)oxan-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 86898620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).