3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one

C15H17ClN2O4S2 — CID 121309515

IUPAC3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(C(N)OC(N)CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H17ClN2O4S2/c1-24(20,21)10-4-2-9(3-5-10)15(18)22-14(17)8-11(19)12-6-7-13(16)23-12/h2-7,14-15H,8,17-18H2,1H3
InChIKeyONLFFLSDVNJJBN-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.34
Rot. Bonds7

About 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one

3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 121309515) has the molecular formula C15H17ClN2O4S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID121309515
Molecular FormulaC15H17ClN2O4S2
Molecular Weight388.90 g/mol
Exact Mass388.03
IUPAC Name3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(C(N)OC(N)CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H17ClN2O4S2/c1-24(20,21)10-4-2-9(3-5-10)15(18)22-14(17)8-11(19)12-6-7-13(16)23-12/h2-7,14-15H,8,17-18H2,1H3
InChIKeyONLFFLSDVNJJBN-UHFFFAOYSA-N
XLogP2.34
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one (CID 121309515) is 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one is CS(=O)(=O)c1ccc(C(N)OC(N)CC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is ONLFFLSDVNJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S2/c1-24(20,21)10-4-2-9(3-5-10)15(18)22-14(17)8-11(19)12-6-7-13(16)23-12/h2-7,14-15H,8,17-18H2,1H3.
What are the key properties of 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one?
3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 388.90 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[amino-(4-methylsulfonylphenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 121309515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).