N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

C20H27N3O4S — CID 11919731

IUPACN'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H27N3O4S/c24-19(13-17-11-14-6-7-15(17)10-14)21-22-20(25)16-4-3-5-18(12-16)28(26,27)23-8-1-2-9-23/h3-5,12,14-15,17H,1-2,6-11,13H2,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1
InChIKeyCWZPSSBZCLKMMA-UXLLHSPISA-N
MW405.52 g/mol
LogP2.06
Rot. Bonds5

About N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 11919731) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID11919731
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H27N3O4S/c24-19(13-17-11-14-6-7-15(17)10-14)21-22-20(25)16-4-3-5-18(12-16)28(26,27)23-8-1-2-9-23/h3-5,12,14-15,17H,1-2,6-11,13H2,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1
InChIKeyCWZPSSBZCLKMMA-UXLLHSPISA-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,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 11919734
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 18557291
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
CID 11923508
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
CID 34572984
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50944716
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 11919731) is N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is CWZPSSBZCLKMMA-UXLLHSPISA-N. The full InChI is InChI=1S/C20H27N3O4S/c24-19(13-17-11-14-6-7-15(17)10-14)21-22-20(25)16-4-3-5-18(12-16)28(26,27)23-8-1-2-9-23/h3-5,12,14-15,17H,1-2,6-11,13H2,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1.
What are the key properties of N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-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,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 11919731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).