1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane

C24H32N3O4S- — CID 71247841

IUPAC1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
SMILESCc1ccccc1N(S(=O)[O-])C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CCCC1
InChIInChI=1S/C24H33N3O4S/c1-15-6-2-3-7-19(15)27(32(30)31)24(8-4-5-9-24)22(29)26-20-17-10-16-11-18(20)14-23(12-16,13-17)21(25)28/h2-3,6-7,16-18,20H,4-5,8-14H2,1H3,(H2,25,28)(H,26,29)(H,30,31)/p-1
InChIKeyFUSQOAJVPUQFSB-UHFFFAOYSA-M
MW458.60 g/mol
LogP2.70
Rot. Bonds6

About 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane

1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane (PubChem CID 71247841) has the molecular formula C24H32N3O4S- and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane.

Molecular Properties

Compound Name1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
PubChem CID71247841
Molecular FormulaC24H32N3O4S-
Molecular Weight458.60 g/mol
Exact Mass458.21
IUPAC Name1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
SMILESCc1ccccc1N(S(=O)[O-])C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CCCC1
InChIInChI=1S/C24H33N3O4S/c1-15-6-2-3-7-19(15)27(32(30)31)24(8-4-5-9-24)22(29)26-20-17-10-16-11-18(20)14-23(12-16,13-17)21(25)28/h2-3,6-7,16-18,20H,4-5,8-14H2,1H3,(H2,25,28)(H,26,29)(H,30,31)/p-1
InChIKeyFUSQOAJVPUQFSB-UHFFFAOYSA-M
XLogP2.70
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane?
The IUPAC name of 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane (CID 71247841) is 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane.
What is the SMILES notation for 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane?
The canonical SMILES for 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane is Cc1ccccc1N(S(=O)[O-])C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CCCC1.
What is the InChIKey of 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane?
The InChIKey is FUSQOAJVPUQFSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N3O4S/c1-15-6-2-3-7-19(15)27(32(30)31)24(8-4-5-9-24)22(29)26-20-17-10-16-11-18(20)14-23(12-16,13-17)21(25)28/h2-3,6-7,16-18,20H,4-5,8-14H2,1H3,(H2,25,28)(H,26,29)(H,30,31)/p-1.
What are the key properties of 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane?
1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane has a molecular weight of 458.60 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane is sourced from PubChem (CID 71247841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).