4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C15H23N3O5S2 — CID 122007237

IUPAC4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCN(CCNC(=O)NC1CCC(C(=O)O)CC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C15H23N3O5S2/c1-18(25(22,23)13-3-2-10-24-13)9-8-16-15(21)17-12-6-4-11(5-7-12)14(19)20/h2-3,10-12H,4-9H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyRDVXTWASDGFKSE-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.31
Rot. Bonds7

About 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122007237) has the molecular formula C15H23N3O5S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122007237
Molecular FormulaC15H23N3O5S2
Molecular Weight389.50 g/mol
Exact Mass389.11
IUPAC Name4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCN(CCNC(=O)NC1CCC(C(=O)O)CC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C15H23N3O5S2/c1-18(25(22,23)13-3-2-10-24-13)9-8-16-15(21)17-12-6-4-11(5-7-12)14(19)20/h2-3,10-12H,4-9H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyRDVXTWASDGFKSE-UHFFFAOYSA-N
XLogP1.31
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122007237) is 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid is CN(CCNC(=O)NC1CCC(C(=O)O)CC1)S(=O)(=O)c1cccs1.
What is the InChIKey of 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RDVXTWASDGFKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S2/c1-18(25(22,23)13-3-2-10-24-13)9-8-16-15(21)17-12-6-4-11(5-7-12)14(19)20/h2-3,10-12H,4-9H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 389.50 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122007237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).