[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate

C18H25NO4S — CID 71955095

IUPAC[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)C2CCC2)c1
InChIInChI=1S/C18H25NO4S/c1-2-24(21,22)23-17-8-3-5-15(11-17)13-19(12-14-9-10-14)18(20)16-6-4-7-16/h3,5,8,11,14,16H,2,4,6-7,9-10,12-13H2,1H3
InChIKeyIDHCVBSSUPRLTB-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.95
Rot. Bonds8

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

[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 71955095) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID71955095
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)C2CCC2)c1
InChIInChI=1S/C18H25NO4S/c1-2-24(21,22)23-17-8-3-5-15(11-17)13-19(12-14-9-10-14)18(20)16-6-4-7-16/h3,5,8,11,14,16H,2,4,6-7,9-10,12-13H2,1H3
InChIKeyIDHCVBSSUPRLTB-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.95
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-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 91634131
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 71956866
[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
CID 42811412
3-amino-N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119759574
[3-[[cyclopropylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71956695
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 11903490

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate (CID 71955095) is [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)C2CCC2)c1.
What is the InChIKey of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is IDHCVBSSUPRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-2-24(21,22)23-17-8-3-5-15(11-17)13-19(12-14-9-10-14)18(20)16-6-4-7-16/h3,5,8,11,14,16H,2,4,6-7,9-10,12-13H2,1H3.
What are the key properties of [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 351.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 71955095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).