1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid

C12H16BrNO4S2 — CID 43343840

IUPAC1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NS(=O)(=O)c2ccc(Br)s2)(C(=O)O)CC1
InChIInChI=1S/C12H16BrNO4S2/c1-8-4-6-12(7-5-8,11(15)16)14-20(17,18)10-3-2-9(13)19-10/h2-3,8,14H,4-7H2,1H3,(H,15,16)
InChIKeyRVTGSDLONNCKHP-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.82
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid

1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 43343840) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID43343840
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NS(=O)(=O)c2ccc(Br)s2)(C(=O)O)CC1
InChIInChI=1S/C12H16BrNO4S2/c1-8-4-6-12(7-5-8,11(15)16)14-20(17,18)10-3-2-9(13)19-10/h2-3,8,14H,4-7H2,1H3,(H,15,16)
InChIKeyRVTGSDLONNCKHP-UHFFFAOYSA-N
XLogP2.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid (CID 43343840) is 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NS(=O)(=O)c2ccc(Br)s2)(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is RVTGSDLONNCKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-8-4-6-12(7-5-8,11(15)16)14-20(17,18)10-3-2-9(13)19-10/h2-3,8,14H,4-7H2,1H3,(H,15,16).
What are the key properties of 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid?
1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43343840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).