carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate

C16H19F2N5O5S — CID 175007024

IUPACcarbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate
SMILESCOc1cc(-c2nnn(CC3CCC(F)(F)CC3)n2)ccc1S(=O)(=O)OC(N)=O
InChIInChI=1S/C16H19F2N5O5S/c1-27-12-8-11(2-3-13(12)29(25,26)28-15(19)24)14-20-22-23(21-14)9-10-4-6-16(17,18)7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H2,19,24)
InChIKeyWDIJRFNEDBLESZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP1.96
Rot. Bonds6

About carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate

carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate (PubChem CID 175007024) has the molecular formula C16H19F2N5O5S and a molecular weight of 431.42 g/mol. Its IUPAC name is carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate.

Molecular Properties

Compound Namecarbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate
PubChem CID175007024
Molecular FormulaC16H19F2N5O5S
Molecular Weight431.42 g/mol
Exact Mass431.11
IUPAC Namecarbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate
SMILESCOc1cc(-c2nnn(CC3CCC(F)(F)CC3)n2)ccc1S(=O)(=O)OC(N)=O
InChIInChI=1S/C16H19F2N5O5S/c1-27-12-8-11(2-3-13(12)29(25,26)28-15(19)24)14-20-22-23(21-14)9-10-4-6-16(17,18)7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H2,19,24)
InChIKeyWDIJRFNEDBLESZ-UHFFFAOYSA-N
XLogP1.96
TPSA139.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate?
The IUPAC name of carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate (CID 175007024) is carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate.
What is the SMILES notation for carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate?
The canonical SMILES for carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate is COc1cc(-c2nnn(CC3CCC(F)(F)CC3)n2)ccc1S(=O)(=O)OC(N)=O.
What is the InChIKey of carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate?
The InChIKey is WDIJRFNEDBLESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O5S/c1-27-12-8-11(2-3-13(12)29(25,26)28-15(19)24)14-20-22-23(21-14)9-10-4-6-16(17,18)7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H2,19,24).
What are the key properties of carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate?
carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate has a molecular weight of 431.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate is sourced from PubChem (CID 175007024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).