[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate

C23H31NO4S — CID 7127098

IUPAC[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCc1ccc(C(=O)N(Cc2cccc(OS(C)(=O)=O)c2)[C@@H](C)CC)cc1
InChIInChI=1S/C23H31NO4S/c1-5-7-9-19-12-14-21(15-13-19)23(25)24(18(3)6-2)17-20-10-8-11-22(16-20)28-29(4,26)27/h8,10-16,18H,5-7,9,17H2,1-4H3/t18-/m0/s1
InChIKeyRVLDWGMDZWDJLZ-SFHVURJKSA-N
MW417.57 g/mol
LogP4.81
Rot. Bonds10

About [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate

[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7127098) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7127098
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCc1ccc(C(=O)N(Cc2cccc(OS(C)(=O)=O)c2)[C@@H](C)CC)cc1
InChIInChI=1S/C23H31NO4S/c1-5-7-9-19-12-14-21(15-13-19)23(25)24(18(3)6-2)17-20-10-8-11-22(16-20)28-29(4,26)27/h8,10-16,18H,5-7,9,17H2,1-4H3/t18-/m0/s1
InChIKeyRVLDWGMDZWDJLZ-SFHVURJKSA-N
XLogP4.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.81
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-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate (CID 7127098) is [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate is CCCCc1ccc(C(=O)N(Cc2cccc(OS(C)(=O)=O)c2)[C@@H](C)CC)cc1.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is RVLDWGMDZWDJLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-5-7-9-19-12-14-21(15-13-19)23(25)24(18(3)6-2)17-20-10-8-11-22(16-20)28-29(4,26)27/h8,10-16,18H,5-7,9,17H2,1-4H3/t18-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate?
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 417.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7127098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).