[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate

C20H22ClNO4S — CID 71955421

IUPAC[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C20H22ClNO4S/c1-2-27(24,25)26-17-7-5-6-16(12-17)14-22(13-15-10-11-15)20(23)18-8-3-4-9-19(18)21/h3-9,12,15H,2,10-11,13-14H2,1H3
InChIKeyRCSLNZNMUJRYKT-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.12
Rot. Bonds8

About [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate

[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 71955421) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID71955421
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C20H22ClNO4S/c1-2-27(24,25)26-17-7-5-6-16(12-17)14-22(13-15-10-11-15)20(23)18-8-3-4-9-19(18)21/h3-9,12,15H,2,10-11,13-14H2,1H3
InChIKeyRCSLNZNMUJRYKT-UHFFFAOYSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 71956866
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
CID 42811412
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 71954855
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811387
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7439288

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate (CID 71955421) is [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is RCSLNZNMUJRYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-2-27(24,25)26-17-7-5-6-16(12-17)14-22(13-15-10-11-15)20(23)18-8-3-4-9-19(18)21/h3-9,12,15H,2,10-11,13-14H2,1H3.
What are the key properties of [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 407.92 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 71955421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).