3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole

C14H18N2O3S — CID 90624413

IUPAC3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCCCCC1
InChIInChI=1S/C14H18N2O3S/c17-20(18,16-9-5-1-2-6-10-16)11-13-12-7-3-4-8-14(12)19-15-13/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyUUCKQHLPVUHEIT-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.53
Rot. Bonds3

About 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole

3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole (PubChem CID 90624413) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
PubChem CID90624413
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCCCCC1
InChIInChI=1S/C14H18N2O3S/c17-20(18,16-9-5-1-2-6-10-16)11-13-12-7-3-4-8-14(12)19-15-13/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyUUCKQHLPVUHEIT-UHFFFAOYSA-N
XLogP2.53
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90629996
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 91629604

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole?
The IUPAC name of 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole (CID 90624413) is 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole?
The canonical SMILES for 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole?
The InChIKey is UUCKQHLPVUHEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-20(18,16-9-5-1-2-6-10-16)11-13-12-7-3-4-8-14(12)19-15-13/h3-4,7-8H,1-2,5-6,9-11H2.
What are the key properties of 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole?
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole has a molecular weight of 294.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole is sourced from PubChem (CID 90624413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).