3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide

C10H15BrClN3O4S2 — CID 80577988

IUPAC3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
SMILESCOCCN(CCC(N)=NO)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H15BrClN3O4S2/c1-19-5-4-15(3-2-8(13)14-16)21(17,18)9-6-7(12)10(11)20-9/h6,16H,2-5H2,1H3,(H2,13,14)
InChIKeyVURDTSCPMQTWHG-UHFFFAOYSA-N
MW420.74 g/mol
LogP1.94
Rot. Bonds8

About 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide

3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide (PubChem CID 80577988) has the molecular formula C10H15BrClN3O4S2 and a molecular weight of 420.74 g/mol. Its IUPAC name is 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
PubChem CID80577988
Molecular FormulaC10H15BrClN3O4S2
Molecular Weight420.74 g/mol
Exact Mass418.94
IUPAC Name3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
SMILESCOCCN(CCC(N)=NO)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C10H15BrClN3O4S2/c1-19-5-4-15(3-2-8(13)14-16)21(17,18)9-6-7(12)10(11)20-9/h6,16H,2-5H2,1H3,(H2,13,14)
InChIKeyVURDTSCPMQTWHG-UHFFFAOYSA-N
XLogP1.94
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-chloro-N-(2-hydroxyethyl)-N-propylthiophene-2-sulfonamide
CID 80577825
5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
CID 80578653
3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 103100639
3-[(2,5-dichlorothiophen-3-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
CID 63285533
N'-hydroxy-3-[2-methoxyethyl(methylsulfonylmethylsulfonyl)amino]propanimidamide
CID 82843075
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 80577302
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-bromo-4-chloro-N-(2-methoxyethyl)benzamide
CID 107992488
N'-hydroxy-3-[2-methoxyethyl(propylsulfamoyl)amino]propanimidamide
CID 104978456
4-[bis(2-methoxyethyl)sulfamoyl]-5-bromothiophene-2-carboxylic acid
CID 43362638
ethyl 2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]acetate
CID 80578582
4-amino-N,N-bis(2-methoxyethyl)thiophene-2-sulfonamide
CID 61300165
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide (CID 80577988) is 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide is COCCN(CCC(N)=NO)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is VURDTSCPMQTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClN3O4S2/c1-19-5-4-15(3-2-8(13)14-16)21(17,18)9-6-7(12)10(11)20-9/h6,16H,2-5H2,1H3,(H2,13,14).
What are the key properties of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 420.74 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 80577988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).