2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid

C16H25NO5S — CID 10132211

IUPAC2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-10-9-11(2)14(23(19,20)21)12(3)13(10)7-8-17-15(18)22-16(4,5)6/h9H,7-8H2,1-6H3,(H,17,18)(H,19,20,21)
InChIKeyMOISMHDDBADRAP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.93
Rot. Bonds4

About 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid

2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid (PubChem CID 10132211) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
PubChem CID10132211
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO5S/c1-10-9-11(2)14(23(19,20)21)12(3)13(10)7-8-17-15(18)22-16(4,5)6/h9H,7-8H2,1-6H3,(H,17,18)(H,19,20,21)
InChIKeyMOISMHDDBADRAP-UHFFFAOYSA-N
XLogP2.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid with MolForge

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Related Compounds

tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
2,4-bis(bromomethyl)-1,3,5-trimethylbenzene;tert-butyl N-(3-aminopropyl)carbamate
CID 157357719
tert-butyl N-[2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]ethyl]carbamate
CID 104932785
ethyl 2,4,6-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
CID 91051240
tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate
CID 177322011
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
tert-butyl N-[2-(2,4,6-trimethyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069490
tert-butyl N-[2-(3-cyano-1-methylnaphthalen-2-yl)ethyl]carbamate
CID 142472857
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
tert-butyl N-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethyl]carbamate
CID 142472796
methyl (E)-3-[2-hydroxy-3,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 11337026

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid?
The IUPAC name of 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid (CID 10132211) is 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid.
What is the SMILES notation for 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid?
The canonical SMILES for 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1CCNC(=O)OC(C)(C)C.
What is the InChIKey of 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid?
The InChIKey is MOISMHDDBADRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-10-9-11(2)14(23(19,20)21)12(3)13(10)7-8-17-15(18)22-16(4,5)6/h9H,7-8H2,1-6H3,(H,17,18)(H,19,20,21).
What are the key properties of 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid?
2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid has a molecular weight of 343.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid is sourced from PubChem (CID 10132211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).