[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

C21H28N2O4S — CID 4593867

IUPAC[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H28N2O4S/c1-5-6-13-23(21(24)22-20-12-7-16(2)14-17(20)3)15-18-8-10-19(11-9-18)27-28(4,25)26/h7-12,14H,5-6,13,15H2,1-4H3,(H,22,24)
InChIKeyLCMYQFCOJDSMJG-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.48
Rot. Bonds8

About [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 4593867) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID4593867
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H28N2O4S/c1-5-6-13-23(21(24)22-20-12-7-16(2)14-17(20)3)15-18-8-10-19(11-9-18)27-28(4,25)26/h7-12,14H,5-6,13,15H2,1-4H3,(H,22,24)
InChIKeyLCMYQFCOJDSMJG-UHFFFAOYSA-N
XLogP4.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.48
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

[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7262618
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
CID 3432531
1-butyl-3-(2,4-dimethylphenyl)-1-(3-phenylpropyl)urea
CID 15137572
[4-[[1-adamantylcarbamoyl(butyl)amino]methyl]phenyl] methanesulfonate
CID 3414538
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4283471
1-[(4-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(6-hydroxyhexyl)urea
CID 15137699

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 4593867) is [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is LCMYQFCOJDSMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-6-13-23(21(24)22-20-12-7-16(2)14-17(20)3)15-18-8-10-19(11-9-18)27-28(4,25)26/h7-12,14H,5-6,13,15H2,1-4H3,(H,22,24).
What are the key properties of [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 404.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).