[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate

C15H22N2O4S — CID 71955705

IUPAC[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCNC(=O)N(Cc1ccccc1OS(C)(=O)=O)CC1CC1
InChIInChI=1S/C15H22N2O4S/c1-3-16-15(18)17(10-12-8-9-12)11-13-6-4-5-7-14(13)21-22(2,19)20/h4-7,12H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyXJXBQOPSROHMMS-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.97
Rot. Bonds7

About [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate

[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 71955705) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID71955705
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCNC(=O)N(Cc1ccccc1OS(C)(=O)=O)CC1CC1
InChIInChI=1S/C15H22N2O4S/c1-3-16-15(18)17(10-12-8-9-12)11-13-6-4-5-7-14(13)21-22(2,19)20/h4-7,12H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyXJXBQOPSROHMMS-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956830
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821
methyl 2-(2-methylsulfonyloxyphenyl)acetate
CID 140986015
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 71959743
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-ethylurea
CID 51069320
[2-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956619
[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956890
2-[cyclopropylmethyl-(2-methoxybenzoyl)amino]acetic acid
CID 43655299
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 47075746
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 71956866

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate (CID 71955705) is [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate is CCNC(=O)N(Cc1ccccc1OS(C)(=O)=O)CC1CC1.
What is the InChIKey of [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is XJXBQOPSROHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-16-15(18)17(10-12-8-9-12)11-13-6-4-5-7-14(13)21-22(2,19)20/h4-7,12H,3,8-11H2,1-2H3,(H,16,18).
What are the key properties of [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate?
[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 326.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 71955705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).