N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide

C27H33NO4S — CID 167301192

IUPACN,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C2=CC=CC(C)(C(C)C)C=C2)cc1
InChIInChI=1S/C27H33NO4S/c1-21(2)27(3)17-6-7-26(16-18-27)33(29,30)28(19-22-8-12-24(31-4)13-9-22)20-23-10-14-25(32-5)15-11-23/h6-18,21H,19-20H2,1-5H3
InChIKeyFJZYTNBCFIVYDU-UHFFFAOYSA-N
MW467.63 g/mol
LogP5.71
Rot. Bonds9

About N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide (PubChem CID 167301192) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide
PubChem CID167301192
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C2=CC=CC(C)(C(C)C)C=C2)cc1
InChIInChI=1S/C27H33NO4S/c1-21(2)27(3)17-6-7-26(16-18-27)33(29,30)28(19-22-8-12-24(31-4)13-9-22)20-23-10-14-25(32-5)15-11-23/h6-18,21H,19-20H2,1-5H3
InChIKeyFJZYTNBCFIVYDU-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide
CID 154996475
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 162473246
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 154996476
2-(4-methoxyphenyl)-N,N-bis[(4-methoxyphenyl)methyl]tetrazole-5-sulfonamide
CID 175653415
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 154996432
N,N-bis[(4-methoxyphenyl)methyl]-1-[(2R)-2-methoxypropyl]pyrazole-3-sulfonamide
CID 171783920
N-(furan-2-ylmethyl)-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 3696608

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide (CID 167301192) is N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C2=CC=CC(C)(C(C)C)C=C2)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide?
The InChIKey is FJZYTNBCFIVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-21(2)27(3)17-6-7-26(16-18-27)33(29,30)28(19-22-8-12-24(31-4)13-9-22)20-23-10-14-25(32-5)15-11-23/h6-18,21H,19-20H2,1-5H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide has a molecular weight of 467.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide is sourced from PubChem (CID 167301192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).