methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate

C10H13Br2NO4S2 — CID 54978870

IUPACmethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H13Br2NO4S2/c1-3-4-13(6-9(14)17-2)19(15,16)7-5-8(11)18-10(7)12/h5H,3-4,6H2,1-2H3
InChIKeyMVLGAYHFADNSMV-UHFFFAOYSA-N
MW435.16 g/mol
LogP2.85
Rot. Bonds6

About methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate

methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate (PubChem CID 54978870) has the molecular formula C10H13Br2NO4S2 and a molecular weight of 435.16 g/mol. Its IUPAC name is methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate
PubChem CID54978870
Molecular FormulaC10H13Br2NO4S2
Molecular Weight435.16 g/mol
Exact Mass432.87
IUPAC Namemethyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H13Br2NO4S2/c1-3-4-13(6-9(14)17-2)19(15,16)7-5-8(11)18-10(7)12/h5H,3-4,6H2,1-2H3
InChIKeyMVLGAYHFADNSMV-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[[(5-Bromothien-2-yl)sulfonyl](methyl)amino]-acetic acid
CID 4084133
2-[(2,5-Dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258226
N-(5-bromothien-2-ylsulfonyl)glycine ethyl ester
CID 19681623
Ethane;methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]acetate;propane
CID 141938318
Tert-butyl 2-[tert-butyl-(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3390802
Methyl 2-[(4,5-dibromothiophen-2-yl)sulfonyl-methylamino]acetate
CID 3706981
Butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3739723
4,5-dibromo-N-(2-methoxyethyl)-N-methylthiophene-2-sulfonamide
CID 3742599
Ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
CID 3759616
2-[(5-Bromothiophen-2-yl)sulfonyl-methylamino]acetate
CID 4084132
N-[(5-Bromo-2-thienyl)sulfonyl]glycine methyl ester
CID 8470535
Methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]acetate
CID 17420856

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate (CID 54978870) is methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate?
The InChIKey is MVLGAYHFADNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO4S2/c1-3-4-13(6-9(14)17-2)19(15,16)7-5-8(11)18-10(7)12/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate?
methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate has a molecular weight of 435.16 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibromothiophen-3-yl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 54978870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).