2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid

C11H15BrN2O4S2 — CID 62824660

IUPAC2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H15BrN2O4S2/c12-9-2-7-19-11(9)20(17,18)14-4-1-3-13(5-6-14)8-10(15)16/h2,7H,1,3-6,8H2,(H,15,16)
InChIKeyYSRLCZLAKGVAGE-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid

2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824660) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid
PubChem CID62824660
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(S(=O)(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H15BrN2O4S2/c12-9-2-7-19-11(9)20(17,18)14-4-1-3-13(5-6-14)8-10(15)16/h2,7H,1,3-6,8H2,(H,15,16)
InChIKeyYSRLCZLAKGVAGE-UHFFFAOYSA-N
XLogP1.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid (CID 62824660) is 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(S(=O)(=O)c2sccc2Br)CC1.
What is the InChIKey of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YSRLCZLAKGVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c12-9-2-7-19-11(9)20(17,18)14-4-1-3-13(5-6-14)8-10(15)16/h2,7H,1,3-6,8H2,(H,15,16).
What are the key properties of 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid has a molecular weight of 383.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).