[3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate

C15H23NO6S — CID 126819091

IUPAC[3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate
SMILESCOC(=O)Nc1cccc(OS(=O)(=O)CC(CC(C)C)OC)c1
InChIInChI=1S/C15H23NO6S/c1-11(2)8-14(20-3)10-23(18,19)22-13-7-5-6-12(9-13)16-15(17)21-4/h5-7,9,11,14H,8,10H2,1-4H3,(H,16,17)
InChIKeyJXIIHHJPFIRPHS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.63
Rot. Bonds8

About [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate

[3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate (PubChem CID 126819091) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate.

Molecular Properties

Compound Name[3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate
PubChem CID126819091
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name[3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate
SMILESCOC(=O)Nc1cccc(OS(=O)(=O)CC(CC(C)C)OC)c1
InChIInChI=1S/C15H23NO6S/c1-11(2)8-14(20-3)10-23(18,19)22-13-7-5-6-12(9-13)16-15(17)21-4/h5-7,9,11,14H,8,10H2,1-4H3,(H,16,17)
InChIKeyJXIIHHJPFIRPHS-UHFFFAOYSA-N
XLogP2.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[(3-amino-2-methylpropanoyl)amino]phenyl]carbamate
CID 62670350
methyl N-[3-[(1-oxothiolan-1-ylidene)amino]sulfonyloxyphenyl]carbamate
CID 126823523
1-fluorosulfonyloxy-3-(2-methylpropanoylamino)benzene
CID 154880194
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
4-amino-3-methoxy-N-(3-methoxyphenyl)butanamide;hydrochloride
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methyl N-[3-(3-methoxybutan-2-ylamino)phenyl]carbamate
CID 113353843
methyl N-[3-(4-aminobutan-2-yl)phenyl]carbamate
CID 115004244
[3-(ethoxycarbonylamino)phenyl] 3,4-dimethoxybenzenesulfonate
CID 32939387
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate?
The IUPAC name of [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate (CID 126819091) is [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate.
What is the SMILES notation for [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate?
The canonical SMILES for [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate is COC(=O)Nc1cccc(OS(=O)(=O)CC(CC(C)C)OC)c1.
What is the InChIKey of [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate?
The InChIKey is JXIIHHJPFIRPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-11(2)8-14(20-3)10-23(18,19)22-13-7-5-6-12(9-13)16-15(17)21-4/h5-7,9,11,14H,8,10H2,1-4H3,(H,16,17).
What are the key properties of [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate?
[3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate has a molecular weight of 345.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxycarbonylamino)phenyl] 2-methoxy-4-methylpentane-1-sulfonate is sourced from PubChem (CID 126819091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).