4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid

C21H27ClN2O5S — CID 172856866

IUPAC4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid
SMILESO=C(CCCNS(=O)(=O)c1cccc(Cl)c1)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H27ClN2O5S/c22-16-3-1-4-17(9-16)30(28,29)23-6-2-5-18(25)24-19-14-7-13-8-15(19)12-21(10-13,11-14)20(26)27/h1,3-4,9,13-15,19,23H,2,5-8,10-12H2,(H,24,25)(H,26,27)
InChIKeyYVADRCBQRGMQNL-UHFFFAOYSA-N
MW454.98 g/mol
LogP2.79
Rot. Bonds8

About 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid

4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid (PubChem CID 172856866) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid
PubChem CID172856866
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid
SMILESO=C(CCCNS(=O)(=O)c1cccc(Cl)c1)NC1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H27ClN2O5S/c22-16-3-1-4-17(9-16)30(28,29)23-6-2-5-18(25)24-19-14-7-13-8-15(19)12-21(10-13,11-14)20(26)27/h1,3-4,9,13-15,19,23H,2,5-8,10-12H2,(H,24,25)(H,26,27)
InChIKeyYVADRCBQRGMQNL-UHFFFAOYSA-N
XLogP2.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid (CID 172856866) is 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid is O=C(CCCNS(=O)(=O)c1cccc(Cl)c1)NC1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid?
The InChIKey is YVADRCBQRGMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c22-16-3-1-4-17(9-16)30(28,29)23-6-2-5-18(25)24-19-14-7-13-8-15(19)12-21(10-13,11-14)20(26)27/h1,3-4,9,13-15,19,23H,2,5-8,10-12H2,(H,24,25)(H,26,27).
What are the key properties of 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid?
4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid has a molecular weight of 454.98 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid is sourced from PubChem (CID 172856866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).