[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone

C18H24N2O3S2 — CID 46283727

IUPAC[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCSc2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIInChI=1S/C18H24N2O3S2/c21-18(14-5-6-14)20-11-12-24-17-8-7-15(13-16(17)20)25(22,23)19-9-3-1-2-4-10-19/h7-8,13-14H,1-6,9-12H2
InChIKeyJIQIGHCQEFOOOW-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.10
Rot. Bonds3

About [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone

[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone (PubChem CID 46283727) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
PubChem CID46283727
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Name[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCSc2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIInChI=1S/C18H24N2O3S2/c21-18(14-5-6-14)20-11-12-24-17-8-7-15(13-16(17)20)25(22,23)19-9-3-1-2-4-10-19/h7-8,13-14H,1-6,9-12H2
InChIKeyJIQIGHCQEFOOOW-UHFFFAOYSA-N
XLogP3.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 55589729
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55589458
cyclopropyl-[4-(3,4-dihydro-2H-thiochromen-6-ylsulfonyl)piperazin-1-yl]methanone
CID 110817583
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283552
1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283508
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283565
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55760672
ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 92864593
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 55342669
1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283512

Frequently Asked Questions

What is the IUPAC name of [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone?
The IUPAC name of [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone (CID 46283727) is [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCSc2ccc(S(=O)(=O)N3CCCCCC3)cc21.
What is the InChIKey of [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone?
The InChIKey is JIQIGHCQEFOOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c21-18(14-5-6-14)20-11-12-24-17-8-7-15(13-16(17)20)25(22,23)19-9-3-1-2-4-10-19/h7-8,13-14H,1-6,9-12H2.
What are the key properties of [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone?
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone has a molecular weight of 380.54 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 46283727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).