[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate

C20H35N3O4S — CID 42812166

IUPAC[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(C)(=O)=O)C(=O)NC(C)C
InChIInChI=1S/C20H35N3O4S/c1-8-16(6)23(20(24)21-15(4)5)14-17-11-12-18(22(9-2)10-3)13-19(17)27-28(7,25)26/h11-13,15-16H,8-10,14H2,1-7H3,(H,21,24)
InChIKeyJFXSIOGIFVVXFO-UHFFFAOYSA-N
MW413.58 g/mol
LogP3.59
Rot. Bonds10

About [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate

[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate (PubChem CID 42812166) has the molecular formula C20H35N3O4S and a molecular weight of 413.58 g/mol. Its IUPAC name is [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
PubChem CID42812166
Molecular FormulaC20H35N3O4S
Molecular Weight413.58 g/mol
Exact Mass413.23
IUPAC Name[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(N(CC)CC)cc1OS(C)(=O)=O)C(=O)NC(C)C
InChIInChI=1S/C20H35N3O4S/c1-8-16(6)23(20(24)21-15(4)5)14-17-11-12-18(22(9-2)10-3)13-19(17)27-28(7,25)26/h11-13,15-16H,8-10,14H2,1-7H3,(H,21,24)
InChIKeyJFXSIOGIFVVXFO-UHFFFAOYSA-N
XLogP3.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135758
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[5-(diethylamino)-2-[[2-methylpropyl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812136
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955664
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate?
The IUPAC name of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate (CID 42812166) is [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate.
What is the SMILES notation for [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate?
The canonical SMILES for [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate is CCC(C)N(Cc1ccc(N(CC)CC)cc1OS(C)(=O)=O)C(=O)NC(C)C.
What is the InChIKey of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate?
The InChIKey is JFXSIOGIFVVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4S/c1-8-16(6)23(20(24)21-15(4)5)14-17-11-12-18(22(9-2)10-3)13-19(17)27-28(7,25)26/h11-13,15-16H,8-10,14H2,1-7H3,(H,21,24).
What are the key properties of [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate?
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate has a molecular weight of 413.58 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate is sourced from PubChem (CID 42812166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).