2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid

C10H12BrNO4S2 — CID 54947663

IUPAC2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C10H12BrNO4S2/c11-8-3-4-17-10(8)18(15,16)12(6-9(13)14)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKeyGHFDWQWVYMNTAH-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.00
Rot. Bonds6

About 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid

2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 54947663) has the molecular formula C10H12BrNO4S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID54947663
Molecular FormulaC10H12BrNO4S2
Molecular Weight354.25 g/mol
Exact Mass352.94
IUPAC Name2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C10H12BrNO4S2/c11-8-3-4-17-10(8)18(15,16)12(6-9(13)14)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKeyGHFDWQWVYMNTAH-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid (CID 54947663) is 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is GHFDWQWVYMNTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S2/c11-8-3-4-17-10(8)18(15,16)12(6-9(13)14)5-7-1-2-7/h3-4,7H,1-2,5-6H2,(H,13,14).
What are the key properties of 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid?
2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 354.25 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)sulfonyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 54947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).