[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate

C22H23NO6S2 — CID 23508505

IUPAC[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(N(Cc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H23NO6S2/c1-30(24,25)23(20-10-14-22(15-11-20)29-31(2,26)27)16-18-8-12-21(13-9-18)28-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3
InChIKeyKKAGMSPAWOHUDX-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.57
Rot. Bonds9

About [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate

[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate (PubChem CID 23508505) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate
PubChem CID23508505
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(N(Cc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H23NO6S2/c1-30(24,25)23(20-10-14-22(15-11-20)29-31(2,26)27)16-18-8-12-21(13-9-18)28-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3
InChIKeyKKAGMSPAWOHUDX-UHFFFAOYSA-N
XLogP3.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211771
N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 1102427
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 30128830
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30128820
(2S)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100651197
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132633394
N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]butanamide
CID 132746402
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30248258
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 2231727

Frequently Asked Questions

What is the IUPAC name of [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate?
The IUPAC name of [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate (CID 23508505) is [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate?
The canonical SMILES for [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(N(Cc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate?
The InChIKey is KKAGMSPAWOHUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-30(24,25)23(20-10-14-22(15-11-20)29-31(2,26)27)16-18-8-12-21(13-9-18)28-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3.
What are the key properties of [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate?
[4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate has a molecular weight of 461.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methylsulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 23508505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).