N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

C20H27N3O4S — CID 18557291

IUPACN'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N3O4S/c24-19(13-17-12-14-3-4-16(17)11-14)21-22-20(25)15-5-7-18(8-6-15)28(26,27)23-9-1-2-10-23/h5-8,14,16-17H,1-4,9-13H2,(H,21,24)(H,22,25)/t14-,16-,17-/m1/s1
InChIKeyCNZIVIGOZLVJRD-DJIMGWMZSA-N
MW405.52 g/mol
LogP2.06
Rot. Bonds5

About N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 18557291) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID18557291
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N3O4S/c24-19(13-17-12-14-3-4-16(17)11-14)21-22-20(25)15-5-7-18(8-6-15)28(26,27)23-9-1-2-10-23/h5-8,14,16-17H,1-4,9-13H2,(H,21,24)(H,22,25)/t14-,16-,17-/m1/s1
InChIKeyCNZIVIGOZLVJRD-DJIMGWMZSA-N
XLogP2.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.06
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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 11919731
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 11919734
N'-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9327417
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]pyridine-4-carbohydrazide
CID 98605976
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
CID 11923508
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 18557291) is N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is CNZIVIGOZLVJRD-DJIMGWMZSA-N. The full InChI is InChI=1S/C20H27N3O4S/c24-19(13-17-12-14-3-4-16(17)11-14)21-22-20(25)15-5-7-18(8-6-15)28(26,27)23-9-1-2-10-23/h5-8,14,16-17H,1-4,9-13H2,(H,21,24)(H,22,25)/t14-,16-,17-/m1/s1.
What are the key properties of N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 405.52 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 18557291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).