N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide

C38H54N4O4S — CID 70485684

IUPACN-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1cc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1Nc1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C38H54N4O4S/c1-10-11-12-13-14-15-37(44)40-36-24-31(18-21-35(36)39-30-16-19-32(20-17-30)42(9)28(8)43)41-47(45,46)38-33(26(4)5)22-29(25(2)3)23-34(38)27(6)7/h16-27,39,41H,10-15H2,1-9H3,(H,40,44)
InChIKeyBYEHUYXPXLZVOM-UHFFFAOYSA-N
MW662.94 g/mol
LogP9.88
Rot. Bonds16

About N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide

N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide (PubChem CID 70485684) has the molecular formula C38H54N4O4S and a molecular weight of 662.94 g/mol. Its IUPAC name is N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide.

Molecular Properties

Compound NameN-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide
PubChem CID70485684
Molecular FormulaC38H54N4O4S
Molecular Weight662.94 g/mol
Exact Mass662.39
IUPAC NameN-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1cc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1Nc1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C38H54N4O4S/c1-10-11-12-13-14-15-37(44)40-36-24-31(18-21-35(36)39-30-16-19-32(20-17-30)42(9)28(8)43)41-47(45,46)38-33(26(4)5)22-29(25(2)3)23-34(38)27(6)7/h16-27,39,41H,10-15H2,1-9H3,(H,40,44)
InChIKeyBYEHUYXPXLZVOM-UHFFFAOYSA-N
XLogP9.88
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.94
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhexanehydrazide
CID 2213229
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
5-chloro-N-[2,4-di(propan-2-yl)phenyl]pentanamide
CID 43698416
N-[4-(1-aminoethyl)phenyl]nonanamide
CID 65449674
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]heptanamide
CID 54790569
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(diethylamino)phenyl]undecanamide
CID 4594726
N-methyl-N-[4-[[(2R)-2-phenylpropyl]sulfonylamino]phenyl]acetamide
CID 97070621
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-[4-[1-(methylamino)ethyl]phenyl]nonanamide
CID 65449865

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide?
The IUPAC name of N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide (CID 70485684) is N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide.
What is the SMILES notation for N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide?
The canonical SMILES for N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide is CCCCCCCC(=O)Nc1cc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1Nc1ccc(N(C)C(C)=O)cc1.
What is the InChIKey of N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide?
The InChIKey is BYEHUYXPXLZVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O4S/c1-10-11-12-13-14-15-37(44)40-36-24-31(18-21-35(36)39-30-16-19-32(20-17-30)42(9)28(8)43)41-47(45,46)38-33(26(4)5)22-29(25(2)3)23-34(38)27(6)7/h16-27,39,41H,10-15H2,1-9H3,(H,40,44).
What are the key properties of N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide?
N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide has a molecular weight of 662.94 g/mol, XLogP of 9.88, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[acetyl(methyl)amino]anilino]-5-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]octanamide is sourced from PubChem (CID 70485684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).