N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide

C26H31NO4S — CID 42704317

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1cc(CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H31NO4S/c1-20(2)17-27(32(28,29)24-13-10-21(3)11-14-24)18-23-12-15-25(26(16-23)30-4)31-19-22-8-6-5-7-9-22/h5-16,20H,17-19H2,1-4H3
InChIKeyBPYMMCWTJLIERC-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.43
Rot. Bonds10

About N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 42704317) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID42704317
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1cc(CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H31NO4S/c1-20(2)17-27(32(28,29)24-13-10-21(3)11-14-24)18-23-12-15-25(26(16-23)30-4)31-19-22-8-6-5-7-9-22/h5-16,20H,17-19H2,1-4H3
InChIKeyBPYMMCWTJLIERC-UHFFFAOYSA-N
XLogP5.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 10983024
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 42701827
1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 42708378
[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 42776979
N-[5-(diethylamino)pentan-2-yl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 4990608
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 100789894
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 42704317) is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide is COc1cc(CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BPYMMCWTJLIERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-20(2)17-27(32(28,29)24-13-10-21(3)11-14-24)18-23-12-15-25(26(16-23)30-4)31-19-22-8-6-5-7-9-22/h5-16,20H,17-19H2,1-4H3.
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 453.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 42704317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).