N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H27N3O3S — CID 11936702

IUPACN-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC1(C)[C@@H]2CC=C(/C=N\NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)[C@H]1C2
InChIInChI=1S/C21H27N3O3S/c1-21(2)17-9-8-16(19(21)13-17)14-22-23-20(25)15-6-5-7-18(12-15)28(26,27)24-10-3-4-11-24/h5-8,12,14,17,19H,3-4,9-11,13H2,1-2H3,(H,23,25)/b22-14-/t17-,19-/m1/s1
InChIKeyQQSSEEPYPNQEEG-MMPVQFPMSA-N
MW401.53 g/mol
LogP3.18
Rot. Bonds5

About N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 11936702) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID11936702
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC1(C)[C@@H]2CC=C(/C=N\NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)[C@H]1C2
InChIInChI=1S/C21H27N3O3S/c1-21(2)17-9-8-16(19(21)13-17)14-22-23-20(25)15-6-5-7-18(12-15)28(26,27)24-10-3-4-11-24/h5-8,12,14,17,19H,3-4,9-11,13H2,1-2H3,(H,23,25)/b22-14-/t17-,19-/m1/s1
InChIKeyQQSSEEPYPNQEEG-MMPVQFPMSA-N
XLogP3.18
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.18
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'}

Analyze N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92958938

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 11936702) is N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is CC1(C)[C@@H]2CC=C(/C=N\NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)[C@H]1C2.
What is the InChIKey of N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QQSSEEPYPNQEEG-MMPVQFPMSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21(2)17-9-8-16(19(21)13-17)14-22-23-20(25)15-6-5-7-18(12-15)28(26,27)24-10-3-4-11-24/h5-8,12,14,17,19H,3-4,9-11,13H2,1-2H3,(H,23,25)/b22-14-/t17-,19-/m1/s1.
What are the key properties of N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 11936702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).