1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol

C22H22ClN3O2S2 — CID 166592849

IUPAC1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol
SMILESCN=S(=O)(NCC(O)CN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-24-30(28,18-12-10-16(23)11-13-18)25-14-17(27)15-26-19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)26/h2-13,17,27H,14-15H2,1H3,(H,24,25,28)
InChIKeyCVBSZEZZHVRMCF-UHFFFAOYSA-N
MW460.02 g/mol
LogP4.97
Rot. Bonds6

About 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol

1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol (PubChem CID 166592849) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol
PubChem CID166592849
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC Name1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol
SMILESCN=S(=O)(NCC(O)CN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-24-30(28,18-12-10-16(23)11-13-18)25-14-17(27)15-26-19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)26/h2-13,17,27H,14-15H2,1H3,(H,24,25,28)
InChIKeyCVBSZEZZHVRMCF-UHFFFAOYSA-N
XLogP4.97
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol
CID 166592828
1-(2-chlorophenothiazin-10-yl)-3-(propan-2-ylamino)propan-2-ol
CID 4079548
(2S)-2-[[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]amino]butan-1-ol
CID 881872
1-phenothiazin-10-yl-3-(4-propan-2-ylanilino)propan-2-ol;hydrochloride
CID 18593399
1-(cyclopentylamino)-3-phenothiazin-10-ylpropan-2-ol
CID 23819908
4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
CID 158961805
(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
CID 1186401
[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-phenothiazin-10-ylpropyl]azanium
CID 7111086
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol
CID 166592695
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-2-ol
CID 139567013
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206

Frequently Asked Questions

What is the IUPAC name of 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
The IUPAC name of 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol (CID 166592849) is 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol.
What is the SMILES notation for 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
The canonical SMILES for 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol is CN=S(=O)(NCC(O)CN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
The InChIKey is CVBSZEZZHVRMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-24-30(28,18-12-10-16(23)11-13-18)25-14-17(27)15-26-19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)26/h2-13,17,27H,14-15H2,1H3,(H,24,25,28).
What are the key properties of 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol?
1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol has a molecular weight of 460.02 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol is sourced from PubChem (CID 166592849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).