3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole

C19H19ClN2O3S2 — CID 90629996

IUPAC3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H19ClN2O3S2/c20-16-7-3-1-5-14(16)19-9-10-22(11-12-26-19)27(23,24)13-17-15-6-2-4-8-18(15)25-21-17/h1-8,19H,9-13H2
InChIKeyLHVNCUVJDLMSER-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.49
Rot. Bonds4

About 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole

3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole (PubChem CID 90629996) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
PubChem CID90629996
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C19H19ClN2O3S2/c20-16-7-3-1-5-14(16)19-9-10-22(11-12-26-19)27(23,24)13-17-15-6-2-4-8-18(15)25-21-17/h1-8,19H,9-13H2
InChIKeyLHVNCUVJDLMSER-UHFFFAOYSA-N
XLogP4.49
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
(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
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole (CID 90629996) is 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is LHVNCUVJDLMSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c20-16-7-3-1-5-14(16)19-9-10-22(11-12-26-19)27(23,24)13-17-15-6-2-4-8-18(15)25-21-17/h1-8,19H,9-13H2.
What are the key properties of 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole?
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 422.96 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 90629996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).