4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline

C13H15ClF3N3O2S — CID 15310082

IUPAC4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline
SMILESO=S(=O)(C/C(=N/Nc1ccc(Cl)cc1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H15ClF3N3O2S/c14-10-3-5-11(6-4-10)18-19-12(13(15,16)17)9-23(21,22)20-7-1-2-8-20/h3-6,18H,1-2,7-9H2/b19-12-
InChIKeyDQTONNZTGJBFON-UNOMPAQXSA-N
MW369.80 g/mol
LogP3.10
Rot. Bonds5

About 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline

4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline (PubChem CID 15310082) has the molecular formula C13H15ClF3N3O2S and a molecular weight of 369.80 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline
PubChem CID15310082
Molecular FormulaC13H15ClF3N3O2S
Molecular Weight369.80 g/mol
Exact Mass369.05
IUPAC Name4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline
SMILESO=S(=O)(C/C(=N/Nc1ccc(Cl)cc1)C(F)(F)F)N1CCCC1
InChIInChI=1S/C13H15ClF3N3O2S/c14-10-3-5-11(6-4-10)18-19-12(13(15,16)17)9-23(21,22)20-7-1-2-8-20/h3-6,18H,1-2,7-9H2/b19-12-
InChIKeyDQTONNZTGJBFON-UNOMPAQXSA-N
XLogP3.10
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-(1,1,1-trifluoro-3-piperidin-1-ylpropan-2-ylidene)amino]aniline
CID 15310085
1-[2-(azepan-1-ylsulfonyl)ethyl]-3-(4-chlorophenyl)urea
CID 110346031
N-(4-chlorophenyl)-2-oxo-2-piperidin-1-ylethanehydrazonoyl chloride
CID 76545643
N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
CID 47812768
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
(2Z)-2-[(4-chlorophenyl)hydrazinylidene]-3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 6389425
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline?
The IUPAC name of 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline (CID 15310082) is 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline is O=S(=O)(C/C(=N/Nc1ccc(Cl)cc1)C(F)(F)F)N1CCCC1.
What is the InChIKey of 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline?
The InChIKey is DQTONNZTGJBFON-UNOMPAQXSA-N. The full InChI is InChI=1S/C13H15ClF3N3O2S/c14-10-3-5-11(6-4-10)18-19-12(13(15,16)17)9-23(21,22)20-7-1-2-8-20/h3-6,18H,1-2,7-9H2/b19-12-.
What are the key properties of 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline?
4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline has a molecular weight of 369.80 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(1,1,1-trifluoro-3-pyrrolidin-1-ylsulfonylpropan-2-ylidene)amino]aniline is sourced from PubChem (CID 15310082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).