[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

C18H22ClNO6S2 — CID 4242326

IUPAC[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CCOC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO6S2/c1-3-27(21,22)26-17-8-4-15(5-9-17)14-20(12-13-25-2)28(23,24)18-10-6-16(19)7-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyBTPLOCCCQQOZDZ-UHFFFAOYSA-N
MW447.96 g/mol
LogP2.91
Rot. Bonds10

About [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4242326) has the molecular formula C18H22ClNO6S2 and a molecular weight of 447.96 g/mol. Its IUPAC name is [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4242326
Molecular FormulaC18H22ClNO6S2
Molecular Weight447.96 g/mol
Exact Mass447.06
IUPAC Name[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CCOC)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNO6S2/c1-3-27(21,22)26-17-8-4-15(5-9-17)14-20(12-13-25-2)28(23,24)18-10-6-16(19)7-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyBTPLOCCCQQOZDZ-UHFFFAOYSA-N
XLogP2.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.91
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

[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4210374
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
N,N-dibenzyl-4-[[bis(2-methoxyethyl)amino]methyl]benzenesulfonamide
CID 25072280
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 65482217
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 46009783
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide
CID 126085750
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-methoxyethyl)acetamide
CID 2292710
[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4545868
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 42682586
4-[[(4-chlorophenyl)sulfonyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 98388271

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4242326) is [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(CCOC)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is BTPLOCCCQQOZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO6S2/c1-3-27(21,22)26-17-8-4-15(5-9-17)14-20(12-13-25-2)28(23,24)18-10-6-16(19)7-11-18/h4-11H,3,12-14H2,1-2H3.
What are the key properties of [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 447.96 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4242326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).