[4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate

C16H17F2N5O5S — CID 175007026

IUPAC[4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate
SMILESCOc1cc(-c2nnn(CC3CCC(F)(F)CC3)n2)ccc1OC(=O)N=S(=O)=O
InChIInChI=1S/C16H17F2N5O5S/c1-27-13-8-11(2-3-12(13)28-15(24)21-29(25)26)14-19-22-23(20-14)9-10-4-6-16(17,18)7-5-10/h2-3,8,10H,4-7,9H2,1H3
InChIKeyLJTONBUBNXLYNH-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.74
Rot. Bonds5

About [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate

[4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate (PubChem CID 175007026) has the molecular formula C16H17F2N5O5S and a molecular weight of 429.41 g/mol. Its IUPAC name is [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate.

Molecular Properties

Compound Name[4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate
PubChem CID175007026
Molecular FormulaC16H17F2N5O5S
Molecular Weight429.41 g/mol
Exact Mass429.09
IUPAC Name[4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate
SMILESCOc1cc(-c2nnn(CC3CCC(F)(F)CC3)n2)ccc1OC(=O)N=S(=O)=O
InChIInChI=1S/C16H17F2N5O5S/c1-27-13-8-11(2-3-12(13)28-15(24)21-29(25)26)14-19-22-23(20-14)9-10-4-6-16(17,18)7-5-10/h2-3,8,10H,4-7,9H2,1H3
InChIKeyLJTONBUBNXLYNH-UHFFFAOYSA-N
XLogP2.74
TPSA125.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

carbamoyl 4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxybenzenesulfonate
CID 175007024
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
N-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 56604863
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678093
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)propanamide
CID 3179859
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetate
CID 7353447
N-(2,4-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 1080294
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methylanilino)propanamide
CID 23741250
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 7887102
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate?
The IUPAC name of [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate (CID 175007026) is [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate.
What is the SMILES notation for [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate?
The canonical SMILES for [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate is COc1cc(-c2nnn(CC3CCC(F)(F)CC3)n2)ccc1OC(=O)N=S(=O)=O.
What is the InChIKey of [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate?
The InChIKey is LJTONBUBNXLYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O5S/c1-27-13-8-11(2-3-12(13)28-15(24)21-29(25)26)14-19-22-23(20-14)9-10-4-6-16(17,18)7-5-10/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate?
[4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate has a molecular weight of 429.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4,4-difluorocyclohexyl)methyl]tetrazol-5-yl]-2-methoxyphenyl] N-sulfonylcarbamate is sourced from PubChem (CID 175007026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).