2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid

C15H23N3O4S — CID 67702849

IUPAC2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)[C@@]2(N)CCCC[C@@H]2N)cc1
InChIInChI=1S/C15H23N3O4S/c1-11-5-7-12(8-6-11)23(21,22)18(10-14(19)20)15(17)9-3-2-4-13(15)16/h5-8,13H,2-4,9-10,16-17H2,1H3,(H,19,20)/t13-,15-/m0/s1
InChIKeyIYRVONMVYJQART-ZFWWWQNUSA-N
MW341.43 g/mol
LogP0.63
Rot. Bonds5

About 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid

2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 67702849) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID67702849
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)[C@@]2(N)CCCC[C@@H]2N)cc1
InChIInChI=1S/C15H23N3O4S/c1-11-5-7-12(8-6-11)23(21,22)18(10-14(19)20)15(17)9-3-2-4-13(15)16/h5-8,13H,2-4,9-10,16-17H2,1H3,(H,19,20)/t13-,15-/m0/s1
InChIKeyIYRVONMVYJQART-ZFWWWQNUSA-N
XLogP0.63
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid (CID 67702849) is 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)[C@@]2(N)CCCC[C@@H]2N)cc1.
What is the InChIKey of 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is IYRVONMVYJQART-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-5-7-12(8-6-11)23(21,22)18(10-14(19)20)15(17)9-3-2-4-13(15)16/h5-8,13H,2-4,9-10,16-17H2,1H3,(H,19,20)/t13-,15-/m0/s1.
What are the key properties of 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid?
2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 341.43 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-1,2-diaminocyclohexyl]-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 67702849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).