[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate

C15H21NO6S — CID 102253744

IUPAC[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate
SMILESCC(=O)OCN(C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO6S/c1-11(17)21-10-16(14(18)22-15(2,3)4)12-6-8-13(9-7-12)23(5,19)20/h6-9H,10H2,1-5H3
InChIKeyCDUYZFQHBBCBQL-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.35
Rot. Bonds4

About [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate

[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate (PubChem CID 102253744) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate.

Molecular Properties

Compound Name[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate
PubChem CID102253744
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate
SMILESCC(=O)OCN(C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21NO6S/c1-11(17)21-10-16(14(18)22-15(2,3)4)12-6-8-13(9-7-12)23(5,19)20/h6-9H,10H2,1-5H3
InChIKeyCDUYZFQHBBCBQL-UHFFFAOYSA-N
XLogP2.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate
CID 157047827
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 151937119
tert-butyl N-[4-(aminomethyl)phenyl]-N-propylcarbamate
CID 43275716
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
tert-butyl N-(cyclopropylmethyl)-N-[4-(hydroxymethyl)phenyl]carbamate
CID 153425981
tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate
CID 118565467
methyl N-methyl-N-(4-methylsulfonylphenyl)carbamate
CID 5082622
tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406
tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
CID 101478872
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl acetate
CID 18188162

Frequently Asked Questions

What is the IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate?
The IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate (CID 102253744) is [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate.
What is the SMILES notation for [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate?
The canonical SMILES for [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate is CC(=O)OCN(C(=O)OC(C)(C)C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate?
The InChIKey is CDUYZFQHBBCBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-11(17)21-10-16(14(18)22-15(2,3)4)12-6-8-13(9-7-12)23(5,19)20/h6-9H,10H2,1-5H3.
What are the key properties of [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate?
[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate has a molecular weight of 343.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate is sourced from PubChem (CID 102253744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).