1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide

C23H29N3O3S2 — CID 55679725

IUPAC1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3S2/c1-2-31(28,29)25-16-12-18(13-17-25)23(27)24-14-7-15-26-19-8-3-5-10-21(19)30-22-11-6-4-9-20(22)26/h3-6,8-11,18H,2,7,12-17H2,1H3,(H,24,27)
InChIKeyRFEPSJOZQIBZAQ-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.86
Rot. Bonds7

About 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide

1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide (PubChem CID 55679725) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
PubChem CID55679725
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCCN2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3S2/c1-2-31(28,29)25-16-12-18(13-17-25)23(27)24-14-7-15-26-19-8-3-5-10-21(19)30-22-11-6-4-9-20(22)26/h3-6,8-11,18H,2,7,12-17H2,1H3,(H,24,27)
InChIKeyRFEPSJOZQIBZAQ-UHFFFAOYSA-N
XLogP3.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
CID 119293982
N-[3-(2-methylsulfonylphenothiazin-10-yl)propyl]piperidine-4-carboxamide
CID 90259864
(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
CID 96559582
1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935
1-ethylsulfonyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 56517124
N-[2-(4-chlorophenyl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 4072850
5-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 62032483
N-[3-(2,3-dihydroindol-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 38464944
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 28574520
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 92672052
2-methyl-3-(methylamino)-N-(3-phenothiazin-10-ylpropyl)propanamide
CID 119731854

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide (CID 55679725) is 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCCCN2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide?
The InChIKey is RFEPSJOZQIBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-2-31(28,29)25-16-12-18(13-17-25)23(27)24-14-7-15-26-19-8-3-5-10-21(19)30-22-11-6-4-9-20(22)26/h3-6,8-11,18H,2,7,12-17H2,1H3,(H,24,27).
What are the key properties of 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide?
1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55679725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).