3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C20H23Cl2N3O2S — CID 23105319

IUPAC3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NCC(O)CNc1ccc(N2CCCC2)c(Cl)c1)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C20H23Cl2N3O2S/c21-13-3-6-19(28)16(9-13)20(27)24-12-15(26)11-23-14-4-5-18(17(22)10-14)25-7-1-2-8-25/h3-5,9-10,15,23,26H,1-2,6-8,11-12H2,(H,24,27)
InChIKeyOFYSPMACFLUSTD-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.65
Rot. Bonds7

About 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 23105319) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
PubChem CID23105319
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NCC(O)CNc1ccc(N2CCCC2)c(Cl)c1)C1=CC(Cl)=CCC1=S
InChIInChI=1S/C20H23Cl2N3O2S/c21-13-3-6-19(28)16(9-13)20(27)24-12-15(26)11-23-14-4-5-18(17(22)10-14)25-7-1-2-8-25/h3-5,9-10,15,23,26H,1-2,6-8,11-12H2,(H,24,27)
InChIKeyOFYSPMACFLUSTD-UHFFFAOYSA-N
XLogP3.65
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
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CID 111426564
1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol
CID 168637559
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-iodobenzamide
CID 1220386
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
N-(3-chloro-4-piperidin-1-ylphenyl)-1-phenylpyrazole-3-carboxamide
CID 52692836
N-[(2S,3S)-1-(3-chloro-4-pyrrolidin-1-ylanilino)-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 97342486
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-4-propan-2-yloxybenzamide
CID 1227276
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754895
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 23105319) is 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is O=C(NCC(O)CNc1ccc(N2CCCC2)c(Cl)c1)C1=CC(Cl)=CCC1=S.
What is the InChIKey of 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OFYSPMACFLUSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c21-13-3-6-19(28)16(9-13)20(27)24-12-15(26)11-23-14-4-5-18(17(22)10-14)25-7-1-2-8-25/h3-5,9-10,15,23,26H,1-2,6-8,11-12H2,(H,24,27).
What are the key properties of 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?
3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 440.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3-chloro-4-pyrrolidin-1-ylanilino)-2-hydroxypropyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 23105319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).