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

C21H29N3O4S — CID 11919734

IUPACN'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H29N3O4S/c25-20(14-18-12-15-7-8-16(18)11-15)22-23-21(26)17-5-4-6-19(13-17)29(27,28)24-9-2-1-3-10-24/h4-6,13,15-16,18H,1-3,7-12,14H2,(H,22,25)(H,23,26)/t15-,16+,18+/m0/s1
InChIKeyXPGQCIQTKHANAX-LZLYRXPVSA-N
MW419.55 g/mol
LogP2.45
Rot. Bonds5

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

N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide (PubChem CID 11919734) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
PubChem CID11919734
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H29N3O4S/c25-20(14-18-12-15-7-8-16(18)11-15)22-23-21(26)17-5-4-6-19(13-17)29(27,28)24-9-2-1-3-10-24/h4-6,13,15-16,18H,1-3,7-12,14H2,(H,22,25)(H,23,26)/t15-,16+,18+/m0/s1
InChIKeyXPGQCIQTKHANAX-LZLYRXPVSA-N
XLogP2.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.45
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,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
3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
CID 34572984
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
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
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
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50944716

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide (CID 11919734) is N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The InChIKey is XPGQCIQTKHANAX-LZLYRXPVSA-N. The full InChI is InChI=1S/C21H29N3O4S/c25-20(14-18-12-15-7-8-16(18)11-15)22-23-21(26)17-5-4-6-19(13-17)29(27,28)24-9-2-1-3-10-24/h4-6,13,15-16,18H,1-3,7-12,14H2,(H,22,25)(H,23,26)/t15-,16+,18+/m0/s1.
What are the key properties of N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide has a molecular weight of 419.55 g/mol, XLogP of 2.45, 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,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 11919734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).