[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

C21H28N2O4S — CID 42775600

IUPAC[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCc1ccccc1NC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC
InChIInChI=1S/C21H28N2O4S/c1-5-16(3)23(21(24)22-20-13-8-7-11-18(20)6-2)15-17-10-9-12-19(14-17)27-28(4,25)26/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)
InChIKeyMWFDTAPBKCQUCE-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.42
Rot. Bonds8

About [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 42775600) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID42775600
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCc1ccccc1NC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC
InChIInChI=1S/C21H28N2O4S/c1-5-16(3)23(21(24)22-20-13-8-7-11-18(20)6-2)15-17-10-9-12-19(14-17)27-28(4,25)26/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)
InChIKeyMWFDTAPBKCQUCE-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
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

[3-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4229802
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
1-butan-2-yl-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703287
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 42775600) is [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is CCc1ccccc1NC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC.
What is the InChIKey of [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is MWFDTAPBKCQUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-16(3)23(21(24)22-20-13-8-7-11-18(20)6-2)15-17-10-9-12-19(14-17)27-28(4,25)26/h7-14,16H,5-6,15H2,1-4H3,(H,22,24).
What are the key properties of [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 404.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).