[carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate

C17H21ClN4O6S2 — CID 140999451

IUPAC[carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate
SMILES[H]/N=C(\N)N(NCCCOc1cc(C)cc(OS(=O)(=O)c2ccc(Cl)s2)c1)OC(C)=O
InChIInChI=1S/C17H21ClN4O6S2/c1-11-8-13(26-7-3-6-21-22(17(19)20)27-12(2)23)10-14(9-11)28-30(24,25)16-5-4-15(18)29-16/h4-5,8-10,21H,3,6-7H2,1-2H3,(H3,19,20)
InChIKeyUOXBIGCVTVHCKW-UHFFFAOYSA-N
MW476.96 g/mol
LogP2.42
Rot. Bonds9

About [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate

[carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate (PubChem CID 140999451) has the molecular formula C17H21ClN4O6S2 and a molecular weight of 476.96 g/mol. Its IUPAC name is [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate.

Molecular Properties

Compound Name[carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate
PubChem CID140999451
Molecular FormulaC17H21ClN4O6S2
Molecular Weight476.96 g/mol
Exact Mass476.06
IUPAC Name[carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate
SMILES[H]/N=C(\N)N(NCCCOc1cc(C)cc(OS(=O)(=O)c2ccc(Cl)s2)c1)OC(C)=O
InChIInChI=1S/C17H21ClN4O6S2/c1-11-8-13(26-7-3-6-21-22(17(19)20)27-12(2)23)10-14(9-11)28-30(24,25)16-5-4-15(18)29-16/h4-5,8-10,21H,3,6-7H2,1-2H3,(H3,19,20)
InChIKeyUOXBIGCVTVHCKW-UHFFFAOYSA-N
XLogP2.42
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate?
The IUPAC name of [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate (CID 140999451) is [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate.
What is the SMILES notation for [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate?
The canonical SMILES for [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate is [H]/N=C(\N)N(NCCCOc1cc(C)cc(OS(=O)(=O)c2ccc(Cl)s2)c1)OC(C)=O.
What is the InChIKey of [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate?
The InChIKey is UOXBIGCVTVHCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O6S2/c1-11-8-13(26-7-3-6-21-22(17(19)20)27-12(2)23)10-14(9-11)28-30(24,25)16-5-4-15(18)29-16/h4-5,8-10,21H,3,6-7H2,1-2H3,(H3,19,20).
What are the key properties of [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate?
[carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate has a molecular weight of 476.96 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate is sourced from PubChem (CID 140999451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).