[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid

C13H20N2O4S — CID 175154396

IUPAC[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid
SMILESCCS(=O)(=O)c1ccc(C(N)CCN(C)C(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-3-20(18,19)11-6-4-10(5-7-11)12(14)8-9-15(2)13(16)17/h4-7,12H,3,8-9,14H2,1-2H3,(H,16,17)
InChIKeyRRLHVKWJMGQNHP-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.48
Rot. Bonds6

About [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid

[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid (PubChem CID 175154396) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid
PubChem CID175154396
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid
SMILESCCS(=O)(=O)c1ccc(C(N)CCN(C)C(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-3-20(18,19)11-6-4-10(5-7-11)12(14)8-9-15(2)13(16)17/h4-7,12H,3,8-9,14H2,1-2H3,(H,16,17)
InChIKeyRRLHVKWJMGQNHP-UHFFFAOYSA-N
XLogP1.48
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(4-ethylsulfonylphenyl)propan-1-ol;hydrochloride
CID 166644481
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
[(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethyl] carbamate;hydrochloride
CID 166644392
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
amino-(4-ethylsulfonylphenyl)methanethiol
CID 116939510
(1R,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
CID 121290550
2-(4-ethylsulfonylphenyl)-1-phenylethanamine
CID 63197025
4-ethylsulfonyl-N-methylbenzohydrazide
CID 116845651
3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid
CID 156774002
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
CID 98018398
cyclopropyl-(4-ethylsulfonylphenyl)methanamine
CID 71015786

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid?
The IUPAC name of [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid (CID 175154396) is [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid.
What is the SMILES notation for [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid?
The canonical SMILES for [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid is CCS(=O)(=O)c1ccc(C(N)CCN(C)C(=O)O)cc1.
What is the InChIKey of [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid?
The InChIKey is RRLHVKWJMGQNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-20(18,19)11-6-4-10(5-7-11)12(14)8-9-15(2)13(16)17/h4-7,12H,3,8-9,14H2,1-2H3,(H,16,17).
What are the key properties of [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid?
[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid has a molecular weight of 300.38 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid is sourced from PubChem (CID 175154396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).