[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

C22H24N2O4S — CID 4229802

IUPAC[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H24N2O4S/c1-16(2)24(15-17-8-6-11-19(14-17)28-29(3,26)27)22(25)23-21-13-7-10-18-9-4-5-12-20(18)21/h4-14,16H,15H2,1-3H3,(H,23,25)
InChIKeyQTAFTULXEFWFFQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.62
Rot. Bonds6

About [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate

[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4229802) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
PubChem CID4229802
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H24N2O4S/c1-16(2)24(15-17-8-6-11-19(14-17)28-29(3,26)27)22(25)23-21-13-7-10-18-9-4-5-12-20(18)21/h4-14,16H,15H2,1-3H3,(H,23,25)
InChIKeyQTAFTULXEFWFFQ-UHFFFAOYSA-N
XLogP4.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.62
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

[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 42775600
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775414
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
(2S)-2-[benzyl(naphthalen-1-ylcarbamoyl)amino]-N-hydroxypropanamide
CID 101074352
2-[3-(hydroxymethyl)phenoxy]-N-naphthalen-1-ylpropanamide
CID 109388816
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163

Frequently Asked Questions

What is the IUPAC name of [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate (CID 4229802) is [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is CC(C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is QTAFTULXEFWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16(2)24(15-17-8-6-11-19(14-17)28-29(3,26)27)22(25)23-21-13-7-10-18-9-4-5-12-20(18)21/h4-14,16H,15H2,1-3H3,(H,23,25).
What are the key properties of [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate?
[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 412.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4229802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).