(3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone

C22H17Cl2NO4S — CID 69233801

IUPAC(3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H17Cl2NO4S/c23-17-12-16(13-18(24)21(17)29-14-15-6-2-1-3-7-15)22(26)25-10-11-30(27,28)20-9-5-4-8-19(20)25/h1-9,12-13H,10-11,14H2
InChIKeyOJKRQRPNHPQSNL-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.01
Rot. Bonds4

About (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone

(3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone (PubChem CID 69233801) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
PubChem CID69233801
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Name(3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
SMILESO=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H17Cl2NO4S/c23-17-12-16(13-18(24)21(17)29-14-15-6-2-1-3-7-15)22(26)25-10-11-30(27,28)20-9-5-4-8-19(20)25/h1-9,12-13H,10-11,14H2
InChIKeyOJKRQRPNHPQSNL-UHFFFAOYSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichloro-4-hydroxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone;(3,5-dichloro-4-phenylmethoxyphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 159122153
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
(3,5-dichloro-4-phenylmethoxyphenyl)-pyrrolo[2,3-b]pyridin-1-ylmethanone
CID 166063509
2,3-dihydroindol-1-yl-(3-phenylmethoxyphenyl)methanone
CID 8778658
(3,5-dichloro-4-phenylmethoxyphenyl)boronic acid
CID 4197353
2,3-bis[(3,5-dichloro-4-phenylmethoxybenzoyl)oxy]propyl 3,5-dichloro-4-phenylmethoxybenzoate
CID 11445948
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077193
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
The IUPAC name of (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone (CID 69233801) is (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone is O=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
The InChIKey is OJKRQRPNHPQSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c23-17-12-16(13-18(24)21(17)29-14-15-6-2-1-3-7-15)22(26)25-10-11-30(27,28)20-9-5-4-8-19(20)25/h1-9,12-13H,10-11,14H2.
What are the key properties of (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone?
(3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone has a molecular weight of 462.35 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-phenylmethoxyphenyl)-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 69233801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).