1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid

C12H18N2O4S2 — CID 103414070

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid
SMILESCc1ncc(S(=O)(=O)NC2(C(=O)O)CCCCCC2)s1
InChIInChI=1S/C12H18N2O4S2/c1-9-13-8-10(19-9)20(17,18)14-12(11(15)16)6-4-2-3-5-7-12/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyKHCKFIKGTIJHSQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.91
Rot. Bonds4

About 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid

1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid (PubChem CID 103414070) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid
PubChem CID103414070
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid
SMILESCc1ncc(S(=O)(=O)NC2(C(=O)O)CCCCCC2)s1
InChIInChI=1S/C12H18N2O4S2/c1-9-13-8-10(19-9)20(17,18)14-12(11(15)16)6-4-2-3-5-7-12/h8,14H,2-7H2,1H3,(H,15,16)
InChIKeyKHCKFIKGTIJHSQ-UHFFFAOYSA-N
XLogP1.91
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid (CID 103414070) is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid is Cc1ncc(S(=O)(=O)NC2(C(=O)O)CCCCCC2)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid?
The InChIKey is KHCKFIKGTIJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-9-13-8-10(19-9)20(17,18)14-12(11(15)16)6-4-2-3-5-7-12/h8,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid?
1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 103414070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).