ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate

C11H16ClNO4S2 — CID 103100582

IUPACethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C11H16ClNO4S2/c1-4-17-9(14)5-6-13(3)19(15,16)10-7-8(2)11(12)18-10/h7H,4-6H2,1-3H3
InChIKeyIRDPHOSMXNKQHQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.28
Rot. Bonds6

About ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate

ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate (PubChem CID 103100582) has the molecular formula C11H16ClNO4S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate
PubChem CID103100582
Molecular FormulaC11H16ClNO4S2
Molecular Weight325.84 g/mol
Exact Mass325.02
IUPAC Nameethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)c1cc(C)c(Cl)s1
InChIInChI=1S/C11H16ClNO4S2/c1-4-17-9(14)5-6-13(3)19(15,16)10-7-8(2)11(12)18-10/h7H,4-6H2,1-3H3
InChIKeyIRDPHOSMXNKQHQ-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromoethyl)-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 103100750
N-(5-bromopentyl)-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 107206301
5-chloro-N-(2-chloroethyl)-4-methyl-N-propylthiophene-2-sulfonamide
CID 103100693
4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 103099638
N-[(2-aminophenyl)methyl]-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 103099506
ethyl 4-amino-4-(5-chloro-4-methylthiophen-2-yl)butanoate
CID 102764305
5-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-methylthiophene-2-sulfonamide
CID 103100248
ethyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonyl-methylamino]acetate
CID 54969412
N-(azetidin-3-yl)-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 103100467
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 80577302
5-chloro-4-methylthiophene-2-sulfonic acid
CID 89170993
5-chloro-N,4-dimethyl-N-(piperidin-3-ylmethyl)thiophene-2-sulfonamide
CID 106630812

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate (CID 103100582) is ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate is CCOC(=O)CCN(C)S(=O)(=O)c1cc(C)c(Cl)s1.
What is the InChIKey of ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate?
The InChIKey is IRDPHOSMXNKQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO4S2/c1-4-17-9(14)5-6-13(3)19(15,16)10-7-8(2)11(12)18-10/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate?
ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate has a molecular weight of 325.84 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 103100582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).