N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide

C20H26ClN3O3S — CID 55738775

IUPACN'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C20H26ClN3O3S/c21-15-8-10-16(11-9-15)28-13-18(25)22-23-19(26)17-7-4-12-24(17)20(27)14-5-2-1-3-6-14/h8-11,14,17H,1-7,12-13H2,(H,22,25)(H,23,26)
InChIKeyOFIUSVMOWARLOJ-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.15
Rot. Bonds5

About N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide

N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide (PubChem CID 55738775) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide
PubChem CID55738775
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C20H26ClN3O3S/c21-15-8-10-16(11-9-15)28-13-18(25)22-23-19(26)17-7-4-12-24(17)20(27)14-5-2-1-3-6-14/h8-11,14,17H,1-7,12-13H2,(H,22,25)(H,23,26)
InChIKeyOFIUSVMOWARLOJ-UHFFFAOYSA-N
XLogP3.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
CID 3344808
1-(cyclohexanecarbonyl)-N'-[2-(2-ethylphenoxy)acetyl]pyrrolidine-2-carbohydrazide
CID 55786692
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 42757558
methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409923
[2-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 55730027
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613
N'-[2-(4-chlorophenyl)acetyl]cyclopentanecarbohydrazide
CID 26657650
2-(4-chlorophenoxy)-1-[4-[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 55887148
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide (CID 55738775) is N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide is O=C(CSc1ccc(Cl)cc1)NNC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide?
The InChIKey is OFIUSVMOWARLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c21-15-8-10-16(11-9-15)28-13-18(25)22-23-19(26)17-7-4-12-24(17)20(27)14-5-2-1-3-6-14/h8-11,14,17H,1-7,12-13H2,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide?
N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide has a molecular weight of 423.97 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 55738775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).