N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine

C20H25N5O4S — CID 651400

IUPACN-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)CC2CCCO2)cc1
InChIInChI=1S/C20H25N5O4S/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2,4,6-10,18H,3,5,11-15H2,1H3
InChIKeyIDXCMRRDFJMWQM-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.19
Rot. Bonds9

About N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine

N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 651400) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID651400
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)CC2CCCO2)cc1
InChIInChI=1S/C20H25N5O4S/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2,4,6-10,18H,3,5,11-15H2,1H3
InChIKeyIDXCMRRDFJMWQM-UHFFFAOYSA-N
XLogP2.19
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 651400) is N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(S(=O)(=O)Cn2nnnc2CN(Cc2ccco2)CC2CCCO2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is IDXCMRRDFJMWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2,4,6-10,18H,3,5,11-15H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 431.52 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 651400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).