N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide

C22H28ClN3O4S — CID 3638454

IUPACN'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H28ClN3O4S/c23-18-4-3-17(10-19(18)31(29,30)26-5-1-2-6-26)20(27)24-25-21(28)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,24,27)(H,25,28)
InChIKeySCJZCLSQFBATMG-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.10
Rot. Bonds4

About N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide

N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide (PubChem CID 3638454) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide
PubChem CID3638454
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC NameN'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide
SMILESO=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H28ClN3O4S/c23-18-4-3-17(10-19(18)31(29,30)26-5-1-2-6-26)20(27)24-25-21(28)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,24,27)(H,25,28)
InChIKeySCJZCLSQFBATMG-UHFFFAOYSA-N
XLogP3.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.10
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'-benzoyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2543514
N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
4-chloro-N'-(2-fluorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2124994
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N'-phenyl-3-piperidin-1-ylsulfonylbenzohydrazide
CID 78774797
N'-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26872807
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 21174681
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide?
The IUPAC name of N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide (CID 3638454) is N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide.
What is the SMILES notation for N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide?
The canonical SMILES for N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide is O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide?
The InChIKey is SCJZCLSQFBATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c23-18-4-3-17(10-19(18)31(29,30)26-5-1-2-6-26)20(27)24-25-21(28)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,1-2,5-9,11-13H2,(H,24,27)(H,25,28).
What are the key properties of N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide?
N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide has a molecular weight of 466.00 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)adamantane-1-carbohydrazide is sourced from PubChem (CID 3638454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).