propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate

C12H18ClNO4S3 — CID 3799769

IUPACpropan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)s1)C(=O)OC(C)C
InChIInChI=1S/C12H18ClNO4S3/c1-8(2)18-12(15)9(6-7-19-3)14-21(16,17)11-5-4-10(13)20-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyIJXMBCKNBGVTFL-UHFFFAOYSA-N
MW371.93 g/mol
LogP2.75
Rot. Bonds8

About propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate

propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 3799769) has the molecular formula C12H18ClNO4S3 and a molecular weight of 371.93 g/mol. Its IUPAC name is propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID3799769
Molecular FormulaC12H18ClNO4S3
Molecular Weight371.93 g/mol
Exact Mass371.01
IUPAC Namepropan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)s1)C(=O)OC(C)C
InChIInChI=1S/C12H18ClNO4S3/c1-8(2)18-12(15)9(6-7-19-3)14-21(16,17)11-5-4-10(13)20-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyIJXMBCKNBGVTFL-UHFFFAOYSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(5-chlorothiophene-2-sulfonamido)butanoate
CID 2080625
Ethyl 2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]acetate
CID 53529525
Methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 87451510
5-Chlorothiophene-2-sulfonyl isoleucine methyl ester
CID 21356111
Methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-methylpentanoate
CID 22500926
N-[(5-chloro-2-thienyl)sulfonyl]-3-ethyl-L-norvaline methyl ester
CID 66929843
2-[(5-Chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid;hydrochloride
CID 69318138
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid;hydrochloride
CID 69318141
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-heptan-4-ylsulfonylpropanoic acid
CID 69318142
3-(5-Chloro-thiophene-2-sulfonylamino)-propionic acid butyl ester
CID 69511282
Methyl 1-[(5-chloro-2-thienyl)sulfonylamino]cyclopropanecarboxylate
CID 90384238
methyl (2S)-2-[(5-chloro-2-thienyl)sulfonylamino]-3-hydroxy-propanoate
CID 90392794

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate (CID 3799769) is propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)s1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is IJXMBCKNBGVTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S3/c1-8(2)18-12(15)9(6-7-19-3)14-21(16,17)11-5-4-10(13)20-11/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 371.93 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3799769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).