(1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine

C29H28FN5O4S — CID 1437766

IUPAC(1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine
SMILESCOc1ccc(CN(Cc2ccco2)[C@H](c2cccc(F)c2)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28FN5O4S/c1-21-8-14-27(15-9-21)40(36,37)20-35-29(31-32-33-35)28(23-5-3-6-24(30)17-23)34(19-26-7-4-16-39-26)18-22-10-12-25(38-2)13-11-22/h3-17,28H,18-20H2,1-2H3/t28-/m1/s1
InChIKeyJMKPPCCHYAXTME-MUUNZHRXSA-N
MW561.64 g/mol
LogP4.95
Rot. Bonds11

About (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine

(1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine (PubChem CID 1437766) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine.

Molecular Properties

Compound Name(1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine
PubChem CID1437766
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name(1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine
SMILESCOc1ccc(CN(Cc2ccco2)[C@H](c2cccc(F)c2)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28FN5O4S/c1-21-8-14-27(15-9-21)40(36,37)20-35-29(31-32-33-35)28(23-5-3-6-24(30)17-23)34(19-26-7-4-16-39-26)18-22-10-12-25(38-2)13-11-22/h3-17,28H,18-20H2,1-2H3/t28-/m1/s1
InChIKeyJMKPPCCHYAXTME-MUUNZHRXSA-N
XLogP4.95
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Furan-2-ylmethyl-{1-[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-thiophen-2-ylmethyl-amine
CID 649280
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-amine
CID 651400
1-(2-furanyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]-5-tetrazolyl]methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 644648
1-Furan-2-ylmethyl-4-{2-methyl-1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-propyl}-piperazine
CID 650962
Furan-2-yl-(4-{1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-ethyl}-piperazin-1-yl)-methanone
CID 651120
Furan-2-yl-(4-{3-methyl-1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-butyl}-piperazin-1-yl)-methanone
CID 6602557
Furan-2-yl-(4-{2-methyl-1-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-yl]-propyl}-piperazin-1-yl)-methanone
CID 6602570
Furan-2-yl-{4-[1-(toluene-4-sulfonylmethyl)-1H-tetrazol-5-ylmethyl]-piperazin-1-yl}-methanone
CID 650112
1-(2-fluorophenyl)-N-(furan-2-ylmethyl)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-N-(oxolan-2-ylmethyl)methanamine
CID 3229332
N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 3229357
Furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 645825
Furan-2-yl-[4-[2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]methanone
CID 650298

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine?
The IUPAC name of (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine (CID 1437766) is (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine.
What is the SMILES notation for (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine?
The canonical SMILES for (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine is COc1ccc(CN(Cc2ccco2)[C@H](c2cccc(F)c2)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine?
The InChIKey is JMKPPCCHYAXTME-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-21-8-14-27(15-9-21)40(36,37)20-35-29(31-32-33-35)28(23-5-3-6-24(30)17-23)34(19-26-7-4-16-39-26)18-22-10-12-25(38-2)13-11-22/h3-17,28H,18-20H2,1-2H3/t28-/m1/s1.
What are the key properties of (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine?
(1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine has a molecular weight of 561.64 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methanamine is sourced from PubChem (CID 1437766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).