[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate

C23H27NO5S2 — CID 3906908

IUPAC[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CC(C)C)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H27NO5S2/c1-4-30(25,26)29-22-12-9-19(10-13-22)17-24(16-18(2)3)31(27,28)23-14-11-20-7-5-6-8-21(20)15-23/h5-15,18H,4,16-17H2,1-3H3
InChIKeyFIDBJUONGCYHCI-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.42
Rot. Bonds9

About [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate

[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 3906908) has the molecular formula C23H27NO5S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID3906908
Molecular FormulaC23H27NO5S2
Molecular Weight461.61 g/mol
Exact Mass461.13
IUPAC Name[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CC(C)C)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H27NO5S2/c1-4-30(25,26)29-22-12-9-19(10-13-22)17-24(16-18(2)3)31(27,28)23-14-11-20-7-5-6-8-21(20)15-23/h5-15,18H,4,16-17H2,1-3H3
InChIKeyFIDBJUONGCYHCI-UHFFFAOYSA-N
XLogP4.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4648139
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[3-[[furan-2-ylmethyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 4137449
[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4210374
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[2-methylpropyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495583
[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4242326
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
CID 100528696
4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
N-[(4-fluorophenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4794072

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate (CID 3906908) is [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(CC(C)C)S(=O)(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is FIDBJUONGCYHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S2/c1-4-30(25,26)29-22-12-9-19(10-13-22)17-24(16-18(2)3)31(27,28)23-14-11-20-7-5-6-8-21(20)15-23/h5-15,18H,4,16-17H2,1-3H3.
What are the key properties of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 461.61 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3906908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).