4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C21H29N3O3S — CID 23327886

IUPAC4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C2
InChIInChI=1S/C21H29N3O3S/c1-20(2)16-10-11-21(20,3)18(14-16)22-23-19(25)15-6-8-17(9-7-15)28(26,27)24-12-4-5-13-24/h6-9,16H,4-5,10-14H2,1-3H3,(H,23,25)/b22-18+/t16-,21-/m0/s1
InChIKeyAMDQJCJEGGAHFZ-PORWWXRKSA-N
MW403.55 g/mol
LogP3.40
Rot. Bonds4

About 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 23327886) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID23327886
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C2
InChIInChI=1S/C21H29N3O3S/c1-20(2)16-10-11-21(20,3)18(14-16)22-23-19(25)15-6-8-17(9-7-15)28(26,27)24-12-4-5-13-24/h6-9,16H,4-5,10-14H2,1-3H3,(H,23,25)/b22-18+/t16-,21-/m0/s1
InChIKeyAMDQJCJEGGAHFZ-PORWWXRKSA-N
XLogP3.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-piperidin-1-ylsulfonyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327861
4-(5-methylpyrazol-1-yl)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371945
N-[[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465886
N-(cycloheptylideneamino)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465917
N-[(4-tert-butylcyclohexylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466003
7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 23328047
N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465901
2-chloro-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 584224
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-methoxy-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]benzamide
CID 9359416
ethyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinylidene]piperidine-1-carboxylate
CID 9466019

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 23327886) is 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C2.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is AMDQJCJEGGAHFZ-PORWWXRKSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-20(2)16-10-11-21(20,3)18(14-16)22-23-19(25)15-6-8-17(9-7-15)28(26,27)24-12-4-5-13-24/h6-9,16H,4-5,10-14H2,1-3H3,(H,23,25)/b22-18+/t16-,21-/m0/s1.
What are the key properties of 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 403.55 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 23327886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).