N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C22H21ClN2OS — CID 18555195

IUPACN-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(N/N=C\[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2OS/c23-20-7-9-21(10-8-20)27-14-15-1-4-17(5-2-15)22(26)25-24-13-19-12-16-3-6-18(19)11-16/h1-10,13,16,18-19H,11-12,14H2,(H,25,26)/b24-13-/t16-,18-,19-/m0/s1
InChIKeyQGTBQSHZWQMDNC-VGJLURDQSA-N
MW396.94 g/mol
LogP5.56
Rot. Bonds6

About N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 18555195) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID18555195
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC NameN-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(N/N=C\[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2OS/c23-20-7-9-21(10-8-20)27-14-15-1-4-17(5-2-15)22(26)25-24-13-19-12-16-3-6-18(19)11-16/h1-10,13,16,18-19H,11-12,14H2,(H,25,26)/b24-13-/t16-,18-,19-/m0/s1
InChIKeyQGTBQSHZWQMDNC-VGJLURDQSA-N
XLogP5.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-chlorobenzamide
CID 22524953
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-propan-2-ylbenzamide
CID 590348
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-(propanoylamino)benzamide
CID 129440279
N-[(Z)-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-chloro-2-hydroxybenzamide
CID 100744187
N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 94837906
N-[(Z)-6-bicyclo[3.2.0]hept-3-enylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 6143286
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7674064
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
CID 124544511
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-3,4,5-trimethoxybenzamide
CID 3713434
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18267513
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 18555195) is N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is O=C(N/N=C\[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is QGTBQSHZWQMDNC-VGJLURDQSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c23-20-7-9-21(10-8-20)27-14-15-1-4-17(5-2-15)22(26)25-24-13-19-12-16-3-6-18(19)11-16/h1-10,13,16,18-19H,11-12,14H2,(H,25,26)/b24-13-/t16-,18-,19-/m0/s1.
What are the key properties of N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 396.94 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 18555195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).