1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole

C14H13F2N5O3S — CID 164599747

IUPAC1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
SMILESCOc1ccc2c(c1)nnn2-c1cc(F)c(CNS(N)(=O)=O)cc1F
InChIInChI=1S/C14H13F2N5O3S/c1-24-9-2-3-13-12(5-9)19-20-21(13)14-6-10(15)8(4-11(14)16)7-18-25(17,22)23/h2-6,18H,7H2,1H3,(H2,17,22,23)
InChIKeyLKXRIILRZQFRIA-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.00
Rot. Bonds5

About 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole

1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole (PubChem CID 164599747) has the molecular formula C14H13F2N5O3S and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
PubChem CID164599747
Molecular FormulaC14H13F2N5O3S
Molecular Weight369.35 g/mol
Exact Mass369.07
IUPAC Name1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
SMILESCOc1ccc2c(c1)nnn2-c1cc(F)c(CNS(N)(=O)=O)cc1F
InChIInChI=1S/C14H13F2N5O3S/c1-24-9-2-3-13-12(5-9)19-20-21(13)14-6-10(15)8(4-11(14)16)7-18-25(17,22)23/h2-6,18H,7H2,1H3,(H2,17,22,23)
InChIKeyLKXRIILRZQFRIA-UHFFFAOYSA-N
XLogP1.00
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(fluoromethoxy)-1-[2-fluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole
CID 171422806
N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 164599787
3-fluoro-4-(5-methoxybenzotriazol-1-yl)benzoic acid
CID 169099382
ethyl 2-(5-methoxybenzotriazol-1-yl)benzoate
CID 102097625
[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine
CID 171422811
[3-(5-methoxybenzotriazol-1-yl)phenyl]sulfamoyl carbamate
CID 175462596
N-[4-(5-methoxybenzotriazol-1-yl)phenyl]sulfonylformamide
CID 175462571
1-tert-butyl-5-methoxybenzotriazole
CID 134294764
2-[(2-fluoro-5-methoxyphenyl)methylsulfamoylamino]acetic acid
CID 166400734
2-(5-methoxybenzotriazol-1-yl)acetaldehyde
CID 83829654
1-methoxy-2-[(sulfamoylamino)methyl]benzene
CID 21041220
4-amino-1-methoxy-2-[(sulfamoylamino)methyl]benzene
CID 114958694

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
The IUPAC name of 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole (CID 164599747) is 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole.
What is the SMILES notation for 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
The canonical SMILES for 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole is COc1ccc2c(c1)nnn2-c1cc(F)c(CNS(N)(=O)=O)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
The InChIKey is LKXRIILRZQFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O3S/c1-24-9-2-3-13-12(5-9)19-20-21(13)14-6-10(15)8(4-11(14)16)7-18-25(17,22)23/h2-6,18H,7H2,1H3,(H2,17,22,23).
What are the key properties of 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole has a molecular weight of 369.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole is sourced from PubChem (CID 164599747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).