methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate

C13H13NO4S2 — CID 59180385

IUPACmethyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S2/c1-14(11-8-9-19-12(11)13(15)18-2)20(16,17)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyHPSYOWLZSMQSEX-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate

methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate (PubChem CID 59180385) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate
PubChem CID59180385
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13NO4S2/c1-14(11-8-9-19-12(11)13(15)18-2)20(16,17)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyHPSYOWLZSMQSEX-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2820262
CID 2820262
CID 2807719
CID 2807719
CID 25116550
CID 25116550
CID 2778504
CID 2778504
CID 586788
CID 586788
CID 4430392
CID 4430392
CID 2970705
CID 2970705
CID 3520283
CID 3520283
CID 3072130
CID 3072130
CID 729199
CID 729199
CID 3072131
CID 3072131
CID 3072132
CID 3072132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate (CID 59180385) is methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate?
The InChIKey is HPSYOWLZSMQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-14(11-8-9-19-12(11)13(15)18-2)20(16,17)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate?
methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzenesulfonyl(methyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 59180385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).