2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid

C14H20N2O6S2 — CID 87975070

IUPAC2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid
SMILESO=C(Nc1ccccc1S(=O)(=O)O)NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H20N2O6S2/c17-14(15-12-8-4-5-9-13(12)24(20,21)22)16-23(18,19)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H2,15,16,17)(H,20,21,22)
InChIKeyXZIGNFBDYFSOAQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.96
Rot. Bonds5

About 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid

2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid (PubChem CID 87975070) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid
PubChem CID87975070
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid
SMILESO=C(Nc1ccccc1S(=O)(=O)O)NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H20N2O6S2/c17-14(15-12-8-4-5-9-13(12)24(20,21)22)16-23(18,19)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H2,15,16,17)(H,20,21,22)
InChIKeyXZIGNFBDYFSOAQ-UHFFFAOYSA-N
XLogP1.96
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid (CID 87975070) is 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid is O=C(Nc1ccccc1S(=O)(=O)O)NS(=O)(=O)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid?
The InChIKey is XZIGNFBDYFSOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c17-14(15-12-8-4-5-9-13(12)24(20,21)22)16-23(18,19)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H2,15,16,17)(H,20,21,22).
What are the key properties of 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid?
2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid has a molecular weight of 376.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 87975070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).