N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

C27H30N2O5S — CID 59206248

IUPACN-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNS(C)(=O)=O)cc4)c3)CCOCC2)cc1
InChIInChI=1S/C27H30N2O5S/c1-33-25-12-10-23(11-13-25)27(14-16-34-17-15-27)26(30)29-24-5-3-4-22(18-24)21-8-6-20(7-9-21)19-28-35(2,31)32/h3-13,18,28H,14-17,19H2,1-2H3,(H,29,30)
InChIKeyAOHZDNXTWWOBAV-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.10
Rot. Bonds8

About N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 59206248) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID59206248
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNS(C)(=O)=O)cc4)c3)CCOCC2)cc1
InChIInChI=1S/C27H30N2O5S/c1-33-25-12-10-23(11-13-25)27(14-16-34-17-15-27)26(30)29-24-5-3-4-22(18-24)21-8-6-20(7-9-21)19-28-35(2,31)32/h3-13,18,28H,14-17,19H2,1-2H3,(H,29,30)
InChIKeyAOHZDNXTWWOBAV-UHFFFAOYSA-N
XLogP4.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-N-[3-[4-(2-methylsulfonylethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 123439592
N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;molecular hydrogen
CID 157227838
4-[3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]phenyl]benzenesulfinate
CID 59506677
4-[4-(3-methoxyphenyl)phenyl]oxane-4-carboxylic acid
CID 169449694
N-(3-chloro-4-methylphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 1289148
N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 159350527
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
4-(4-methoxyphenyl)-N-(4-propoxyphenyl)oxane-4-carboxamide
CID 100686962
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
CID 57406405
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
CID 110075870
4-(4-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 47720644
4-(4-methoxyphenyl)-N-[6-[4-(2-methylsulfanylethyl)phenyl]-2-pyridinyl]oxane-4-carboxamide;dihydrate
CID 162085310

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 59206248) is N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(CNS(C)(=O)=O)cc4)c3)CCOCC2)cc1.
What is the InChIKey of N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is AOHZDNXTWWOBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-33-25-12-10-23(11-13-25)27(14-16-34-17-15-27)26(30)29-24-5-3-4-22(18-24)21-8-6-20(7-9-21)19-28-35(2,31)32/h3-13,18,28H,14-17,19H2,1-2H3,(H,29,30).
What are the key properties of N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 59206248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).