4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride

C34H32Cl2N4O2S3 — CID 158961805

IUPAC4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
SMILESCl.NCCN1c2ccccc2Sc2ccccc21.O=S(=O)(NCCN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2S2.C14H14N2S.ClH/c21-15-9-11-16(12-10-15)27(24,25)22-13-14-23-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)23;15-9-10-16-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)16;/h1-12,22H,13-14H2;1-8H,9-10,15H2;1H
InChIKeyCJZKKZFIBLOWMC-UHFFFAOYSA-N
MW695.76 g/mol
LogP8.59
Rot. Bonds7

About 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride

4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride (PubChem CID 158961805) has the molecular formula C34H32Cl2N4O2S3 and a molecular weight of 695.76 g/mol. Its IUPAC name is 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
PubChem CID158961805
Molecular FormulaC34H32Cl2N4O2S3
Molecular Weight695.76 g/mol
Exact Mass694.11
IUPAC Name4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride
SMILESCl.NCCN1c2ccccc2Sc2ccccc21.O=S(=O)(NCCN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O2S2.C14H14N2S.ClH/c21-15-9-11-16(12-10-15)27(24,25)22-13-14-23-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)23;15-9-10-16-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)16;/h1-12,22H,13-14H2;1-8H,9-10,15H2;1H
InChIKeyCJZKKZFIBLOWMC-UHFFFAOYSA-N
XLogP8.59
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.76
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenothiazin-10-yl)ethyl]-4-(fluoromethoxy)benzenesulfonamide
CID 90308495
4-chloro-N-(3-thioxanthen-9-ylidenepropyl)benzenesulfonamide
CID 71258516
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
4-chloro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 22207459
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
N-(2-amino-2-methylpropyl)-4-chlorobenzenesulfonamide;hydrochloride
CID 119988011
1-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-3-phenothiazin-10-ylpropan-2-ol
CID 166592849
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
4-chloro-N-[2-[3-(2-hydroxyethyl)indol-1-yl]ethyl]benzenesulfonamide
CID 91149671
benzyl N-[3-[(4-chlorophenyl)sulfonylamino]propyl]carbamate
CID 172676297

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride?
The IUPAC name of 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride (CID 158961805) is 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride.
What is the SMILES notation for 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride?
The canonical SMILES for 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride is Cl.NCCN1c2ccccc2Sc2ccccc21.O=S(=O)(NCCN1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride?
The InChIKey is CJZKKZFIBLOWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S2.C14H14N2S.ClH/c21-15-9-11-16(12-10-15)27(24,25)22-13-14-23-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)23;15-9-10-16-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)16;/h1-12,22H,13-14H2;1-8H,9-10,15H2;1H.
What are the key properties of 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride?
4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride has a molecular weight of 695.76 g/mol, XLogP of 8.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-phenothiazin-10-ylethyl)benzenesulfonamide;2-phenothiazin-10-ylethanamine;hydrochloride is sourced from PubChem (CID 158961805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).