1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane

C14H19N5O3S — CID 858983

IUPAC1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1
InChIInChI=1S/C14H19N5O3S/c1-22-14-10-12(6-7-13(14)19-11-15-16-17-19)23(20,21)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyIANQVUKPSLMWSM-UHFFFAOYSA-N
MW337.41 g/mol
LogP1.24
Rot. Bonds4

About 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane

1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane (PubChem CID 858983) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane
PubChem CID858983
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1
InChIInChI=1S/C14H19N5O3S/c1-22-14-10-12(6-7-13(14)19-11-15-16-17-19)23(20,21)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyIANQVUKPSLMWSM-UHFFFAOYSA-N
XLogP1.24
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 654021
3-(4-fluorophenyl)-5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225861
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1428984
1-methylsulfonyl-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 23610585
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1-(3-methoxyphenyl)-4-[3-methyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazine
CID 1442045
1-(4-iodo-3-methoxyphenyl)sulfonylpyrrolidine
CID 19132660
(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-[3-(tetrazol-1-yl)thiophen-2-yl]methanone
CID 55645461
3-methoxy-N-[(4-methoxyphenyl)-phenylmethyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 3191963
5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417751
N-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxy-4-(tetrazol-1-yl)benzenesulfonamide
CID 1451987
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane?
The IUPAC name of 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane (CID 858983) is 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane.
What is the SMILES notation for 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane?
The canonical SMILES for 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane is COc1cc(S(=O)(=O)N2CCCCCC2)ccc1-n1cnnn1.
What is the InChIKey of 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane?
The InChIKey is IANQVUKPSLMWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-22-14-10-12(6-7-13(14)19-11-15-16-17-19)23(20,21)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane?
1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane has a molecular weight of 337.41 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylazepane is sourced from PubChem (CID 858983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).